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Journal articles on the topic 'Propane(chloro-2 methyl-2)'

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Published: 4 June 2021
Last updated: 13 February 2022

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1

Büsing, D., M. Jenau, J. Reuter, A. Würflinger, and J. Li Tamarit. "Differential Thermal Analysis and Dielectric Studies on 2-Methyl-2-Nitro-Propane under High Pressure." Zeitschrift für Naturforschung A 50, no. 4-5 (May 1, 1995): 502–4. http://dx.doi.org/10.1515/zna-1995-4-524.

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Abstract Differential thermal analysis and dielectric studies under pressures up to 300 MPa and temperatures of about 200 to 350 K have been performed on 2-methyl-2-nitro-propane (TBN). TBN displays an orientationally disordered phase (ODIC), solid I, and two non-plastic phases, solids II and III. The coexistence region of the plastic phase I increases with increasing pressure, whereas the low-temperature phase II apparently vanishes at a triple point I, II, III, above 300 MPa. The static permittivity increases on freezing, characterizing the solid I as an ODIC phase. In the frame of the Kirkwood-Onsager-Fröhlich theory the g-factor is about unity, discounting specific dielectric correlations. The dielectric behaviour of TBN is similar to previously studied related compounds, such as 2-chloro-2-methyl-propane or 2-brome- 2-methyl-propane
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2

Schulz, H., H. Seyffer, B. Deobald, H. Pritzkow, and W. Siebert. "Neue Borkohlenstoffheterocyclen: Benzo-1,4-diboracyclohepten-2, 1,4-Diboracyclohepten-2 und das isomere 6.6-Dimethy 1-2-methyliden-1,3-diboracyclohexan / New Organoboran Heterocycles: Benzo-1,4-diboracycloheptene-2, 1,4-Diboracyclopentene-2 and the Isomeric 6,6-Dimethyl-2-methylidene-1,3-diboracyclohexane." Zeitschrift für Naturforschung B 49, no. 4 (April 1, 1994): 465–70. http://dx.doi.org/10.1515/znb-1994-0406.

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The reaction of 1,1-bis(trim ethylstannyl)-2-m ethylpropene-1 and 1,3-bis(dichloroboryl)- propane leads to the chloro derivate of 6,6-dimethyl-2-m ethylidene-1,3-diboracyclohexane (1a), in which the Cl atoms are substituted by the dimethylamino and the methyl group to yield lb and 1c . Similarly the benzo-1,4-diboracycloheptene-2 derivative 2a is obtained from 1,2-C6H4(SnMe3)2 and (Cl2B)2C3H6. Replacement of the substituent leads to the dimethylamino (2b) and methyl derivatives (2c). Redox reaction between hexyne-3 and (I2B)2C3H6 results in the formation of 1,4-diiodo-2,3-diethyl-1,4-diboracycloheptene-2 (3a), which is methylated to give 3c. The constitutions of 1a-c, 2a-c and 3a,c are derived from NMR and MS data and are confirmed by X-ray structure analyses for 1b and 2b.
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3

Sheikh, Asma, Zia-Ur-Rehman, Muhammad Imran, and Zaid Mahmood. "Antioxidant, biofilm inhibition and mutagenic activities of newly substituted fibrates." Tropical Journal of Pharmaceutical Research 18, no. 6 (May 27, 2021): 1227–34. http://dx.doi.org/10.4314/tjpr.v18i6.12.

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Purpose: A series of benzylidene-2-(4-bromophenoxy)-2-methyl propane hydrazides (1-10) were synthesized and assay them for their biofilm inhibition, antioxidant and mutagenic. Methods: All derivatives were prepared by condensation of various substituted benzaldehyde and acetophenones with 2-(4-bromorophenoxy)-2-methyl propane hydrazide, which was itself prepared by hydrazinolysis of ethyl-2-(4-bromophenoxy)-2-methyl propanoate and were characterized by FTIR, 1H NMR 13C NMR, mass spectrometry. They were screened for their in-vitro anti-oxidant, biofilm inhibition and mutagenicity by established methods. Results: Anti-oxidant results revealed that the electron donating group enhanced the scavenging ability of the compounds as seen in compounds 4b, 4h and 4i. In biofilm inhibition studies, all compounds were more active against Gram –ive bacterial strain when compared to gram +ive strain. The mutagenicity assay results indicate that the compound having chloro group substitution is mutagenic. Conclusion: The benzylidine compounds of 2-(4-bromophenoxy)-2-methyl hydrazide possessing electron donating substituents exhibit superior activities to the electron withdrawing group substituents.
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4

Lu, Yingzi, Matthias Freytag, Peter G. Jones, and Reinhard Schmutzler. "New Phosphorus-Containing Polycylic Large-Ring Systems Involving Heteroatoms." Zeitschrift für Naturforschung B 57, no. 9 (September 1, 2002): 1008–16. http://dx.doi.org/10.1515/znb-2002-0907.

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The [1+1] cyclocondensation of the bis-PCl species 1,2-bis(benzo-1-methyl-2-chloro- 1,3,2-diazaphosphorin-4-on-3-yl)ethane 1 and 1,3-bis(benzo-1-methyl-2-chloro-1,3,2-diazaphosphorin- 4-on-3-yl)propane 2 with the 1,2-benzenediol bis(trimethylsilyl) ether 3a and 2,3- naphthalenediol bis(trimethylsilyl) ether 3b gave the symmetrical phosphorus-containing largering systems 4 - 7 in moderate yield. The phosphoryl compounds 8 - 11 were obtained by the oxidation of 4 - 7 with (H2N)2C(:O) H2O2. Oxidation of 6 and 7 with elemental sulfur furnished the thiophosphoryl compounds (12 and 13). All new compounds formed in the reactions were characterized unambiguously by NMR spectroscopy, mass spectrometry, and elemental analysis. For compounds 6, 9, 10, 11 and 12, X-ray crystal structure determinations were conducted. The compounds with ten-membered rings show approximate (6, 12) or exact (10) twofold symmetry. In each of the compounds 9 and 11 the two six-membered heterocycles are appreciably different; one is approximately planar, whereas in the other, phosphorus lies outside the plane of the other five atoms
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5

Bordei Telehoiu, Alexandra T., Diana C. Nuță, Miron T. Căproiu, Florea Dumitrascu, Irina Zarafu, Petre Ioniță, Carmellina D. Bădiceanu, et al. "Design, Synthesis and In Vitro Characterization of Novel Antimicrobial Agents Based on 6-Chloro-9H-carbazol Derivatives and 1,3,4-Oxadiazole Scaffolds." Molecules 25, no. 2 (January 9, 2020): 266. http://dx.doi.org/10.3390/molecules25020266.

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In this paper, we aimed to exploit and combine in the same molecule the carbazole and the 1,3,4-oxadiazole pharmacophores, to obtain novel carprofen derivatives, by using two synthesis pathways. For the first route, the following steps have been followed: (i) (RS)-2-(6-chloro-9H-carbazol-2-yl)propanonic acid (carprofen) treatment with methanol, yielding methyl (RS)-2-(6-chloro-9H-carbazol-2-yl)propanoate; (ii) the resulted methylic ester was converted to (RS)-2-(6-chloro-9H-carbazol-2-yl)propane hydrazide (carprofen hydrazide) by treatment with hydrazine hydrate; (iii) reaction of the hydrazide derivative with acyl chlorides led to N-[(2RS)-2-(6-chloro-9H-carbazol-2-yl)propanoil]-N′-R-substituted-benzoylhydrazine formation, which; (iv) in reaction with phosphorus oxychloride gave the (RS)-1-(6-chloro-9H-carbazol-2-yl)-1-(1,3,4-oxadiazol-2-yl)ethane derivatives. In the second synthesis pathway, new 1,3,4-oxadiazole ring compounds were obtained starting from carprofen which was reacted with isoniazid, in the presence of phosphorus oxychloride to form (RS)-1-(6-chloro-9H-carbazol-2-yl)-1-[5-(4-pyridyl)-1,3,4-oxadiazol-2-yl]ethane. The synthesized compounds were characterized by IR, 1H-NMR and 13C-NMR, screened for their drug-like properties and evaluated for in vitro cytotoxicity and antimicrobial activity. The obtained compounds exhibited a good antimicrobial activity, some of the compounds being particularly active on E. coli, while others on C. albicans. The most significant result is represented by their exceptional anti-biofilm activity, particularly against the P. aeruginosa biofilm. The cytotoxicity assay revealed that at concentrations lower than 100 μg/mL, the tested compounds do not induce cytotoxicity and do not alter the mammalian cell cycle. The new synthesized compounds show good drug-like properties. The ADME-Tox profiles indicate a good oral absorption and average permeability through the blood brain barrier. However, further research is needed to reduce the predicted mutagenic potential and the hepatotoxicity.
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6

Tuzimski, Tomasz, Szymon Szubartowski, Renata Gadzała-Kopciuch, Andrzej Miturski, Monika Wójtowicz-Marzec, Wojciech Kwaśniewski, and Bogusław Buszewski. "Comparison of DAD and FLD Detection for Identification of Selected Bisphenols in Human Breast Milk Samples and Their Quantitative Analysis by LC-MS/MS." Journal of AOAC INTERNATIONAL 103, no. 4 (February 28, 2020): 1029–42. http://dx.doi.org/10.1093/jaoacint/qsaa027.

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Abstract Background Determination of bisphenols released from packaging material is undoubtedly a difficult and tricky task, requiring the chemical analyst to develop an individual approach to obtain reliable analytical information. Objective QuECHERS (Quick, Easy, Cheap, Effective, Rugged, and Safe)/dispersive solid-phase extraction (d-SPE) technique and high performance liquid chromatography (HPLC) coupled with modern detection techniques such as diode-array detector (DAD), fluorescence detector (FLD) or tandem mass spectrometry (MS/MS) for the determination of bisphenols such as bisphenol A (BPA), bisphenol S (BPS), bisphenol F (BPF), bisphenol B (BPB), 2-[[4-[2-[4-(Oxiran-2-ylmethoxy)phenyl]propan-2yl]phenoxy] methyl]oxirane (BADGE), 3-[4-[2-[4-(Oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol (BADGE*H2O), 3-[4-[2-[4-(2,3-Dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol (BADGE*2H2O), 1-Chloro-3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl] propan-2-yl]phenoxy]propan-2-ol (BADGE*2HCl) in human breast milk samples have been performed. Methods For the analysis of total analytes, prior to the extraction with acetonitrile, a deconjugation step was implemented in a tube by adding 1 mL of the enzymatic solution with the β-Glucuronidase to 5 mL of sample. The mix was homogenized and incubated for 17 h at 37°C. Ten milliliters of acetonitrile, and a QuEChERS salt packet with 4 g anhydrous MgSO4 and 1 g NaCl were added. During the d-SPE step the extract was transferred into tube with 30 mg Z-Sep and 50 mg PSA (and also 150 mg MgSO4 for LC-MS/MS analysis). MeOH–water (20:80, v/v) were added to the dry residue and the extract was reconstituted in 150 µL (25-fold analytes pre-concentration is achieved). Next bisphenols were identified by HPLC-DAD-FLD and quantified by LC-MS/MS equipment. Conclusions During the bisphenols HPLC-DAD-FLD analysis, from 6 min a reinforcement of 15 was used, which allowed analytes to be identified at 750 pg/mL. Application of LC-MS/MS allowed quantification of bisphenols in the range from 2.12 to 116.22 ng/mL in a total 27 human breast milk samples. Highlights First QuEChERS/d-SPE coupled with HPLC-DAD-FLD or LC-MS/MS method for the quantification of bisphenols and its analogues in breast milk Faster and cheaper alternative to traditional extraction methods The method was applied for the first biomonitoring of bisphenols and its analogues in breast milk.
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7

Kimura, Takayoshi, Takanori Matsushita, Kana Ueda, Farida Aktar, Tetsuo Matsuda, Tadashi Kamiyama, and Masao Fujisawa. "Enthalpic changes on mixing two couples of S- and R-enantiomers of heptane-2-ol, octane-2-ol, nonane-2-ol, 3-chloro-propane-1,2-diol, 2-methyl-1,4-butanediol at 298.15K." Thermochimica Acta 414, no. 2 (May 2004): 209–14. http://dx.doi.org/10.1016/j.tca.2003.12.024.

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8

Jouyban, Abolghasem, Javad Shokri, Mohammad Barzegar-Jalali, Davoud Hassanzadeh, William E. Acree, Taravat Ghafourian, and Ali Nokhodchi. "Solubility of 7-Chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepine-4-oxide, 7-Chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one, and 7-Chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one in (Propane-1,2-diol + Water) at a Temperature of 303.2 K." Journal of Chemical & Engineering Data 55, no. 1 (January 14, 2010): 539–42. http://dx.doi.org/10.1021/je900451d.

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9

Tang, Mingjin, Jianbo Li, Zhengrong Ye, Zimin Kou, and Luoping Fu. "A Novel Eco-Friendly Scale and Corrosion Inhibitor Modified by β-Cyclodextrin." Australian Journal of Chemistry 70, no. 8 (2017): 933. http://dx.doi.org/10.1071/ch16720.

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A polymer, β-MEA, was synthesised from β-cyclodextrin (β-CD), 3-chloro-2-methylpropene (MAC), epoxysuccinic acid (ESA), and 2-acrylamido-2-methyl propane sulfonic acid (AMPS) with a (NH4)2S2O8-NaHSO3 redox initiator system by aqueous solution radical polymerisation. β-MEA was characterised by means of IR spectroscopy, time-of-flight mass spectrometry, gel permeation chromatography, and thermogravimetric analysis. Its structure, molecular weight, thermal stability, scale and corrosion inhibition performance and mechanism were investigated. The results verified that β-MEA achieves a better scale inhibition efficiency for BaSO4 compared with poly(aspartic acid) (PASP) (100 % cf. 94.9 % at a concentration of 20 mg L−1) and a better corrosion inhibition efficiency of N80 carbon steel in saline water compared with PESA (91.2 % cf. 79.7 % at a concentration of 1 g L−1). The BaSO4 was characterised by scanning electron microscopy (SEM) and X-ray diffraction to investigate the crystal morphology of the scale. Primary research on the mechanism for corrosion inhibition was carried by SEM-chemical analysis.
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10

Rossignoli, M., GA Lawrance, M. Maeder, DCR Hockless, BW Skelton, and AH White. "The Influence of Alkyl Substituents on Carbon Acid Formaldehyde Condensation Reactions of Bis(alkane-1,2-diamine)copper(II) Ions." Australian Journal of Chemistry 49, no. 12 (1996): 1307. http://dx.doi.org/10.1071/ch9961307.

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The reaction of the bis (1,2-diamine)copper(II) complexes of ethane-1,2-diamine (en), propane-1,2-diamine ( pn ) and 2-methylpropane-1,2-diamine ( dmen ) with formaldehyde and nitroethane in methanol under basic conditions yields macrocyclic and acyclic condensation products with two or one new -NH-CH2-C(Me)(NO2)-CH2-NH- links introduced respectively between pairs of cis-disposed primary amines, and where the ratio of products is, surprisingly, significantly altered by C-methyl substitution on the parent ethane-1,2-diamine chelate . Under identical reaction conditions, the ratio of acyclic to macrocyclic product varied from 2:3 (en) to 10:1 ( pn ) to 50:1 ( dmen ) as first one methyl and then gem- dimethyl groups are attached to each parent chelate ring. That the reaction is influenced by substituent steric effects is supported by the structural characterization of the zinc-acid reduced and recomplexed acyclic species, which indicates that first ring formation occurs at amine pairs distant from the C-methyl substituents. The μ-chloro-bis (6-methyl-4,8-diazaundecane-2,6,10-triamine) dicopper (II) perchlorate crystallized in the space group C2/ c, a 23.003(6), b 12.641 (3), c 19.120(6) Ǻ, β 127.88(2)°, whereas the (2,6,10-trimethyl-4,8-diazaundecane-2,6,10-triamine)copper(II) perchlorate crystallized in the space group Cc2a, a 43.769(3), b 14.509(3), c 17.750(8) Ǻ. The copper ion is found in a distorted octahedral environment in the former with two complex units weakly bridged by a chloride anion, and in a square-based pyramidal environment in the latter.
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11

Sáenz, Fabián E., Tina Mutka, Kenneth Udenze, Ayoade M. J. Oduola, and Dennis E. Kyle. "Novel 4-Aminoquinoline Analogs Highly Active against the Blood and Sexual Stages of PlasmodiumIn VivoandIn Vitro." Antimicrobial Agents and Chemotherapy 56, no. 9 (June 18, 2012): 4685–92. http://dx.doi.org/10.1128/aac.01061-12.

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ABSTRACTNew drugs to treat malaria must act rapidly and be highly potent against asexual blood stages, well tolerated, and affordable to residents of regions of endemicity. This was the case with chloroquine (CQ), a 4-aminoquinoline drug used for the prevention and treatment of malaria. However, since the 1960s,Plasmodium falciparumresistance to this drug has spread globally, and more recently, emerging resistance to CQ byPlasmodium vivaxthreatens the health of 70 to 320 million people annually. Despite the emergence of CQ resistance, synthetic quinoline derivatives remain validated leads for new drug discovery, especially if they are effective against CQ-resistant strains of malaria. In this study, we investigated the activities of two novel 4-aminoquinoline derivatives, TDR 58845,N1-(7-chloro-quinolin-4-yl)-2-methyl-propane-1,2-diamine, and TDR 58846,N1-(7-chloro-quinolin-4-yl)-2,N2,N2-trimethylpropane-1,2-diamine and found them to be active againstP. falciparumin vitroandPlasmodium bergheiin vivo. TheP. falciparumclones and isolates tested were susceptible to TDR 58845 and TDR 58846 (50% inhibitory concentrations [IC50s] ranging from 5.52 to 89.8 nM), including the CQ-resistant reference clone W2 and two multidrug-resistant parasites recently isolated from Thailand and Cambodia. Moreover, these 4-aminoquinolines were active against early and lateP. falciparumgametocyte stages and cured BALB/c mice infected withP. berghei. TDR 58845 and TDR 58846 at 40 mg/kg were sufficient to cure mice, and total doses of 480 mg/kg of body weight were well tolerated. Our findings suggest these novel 4-aminoquinolines should be considered for development as potent antimalarials that can be used in combination to treat multidrug-resistantP. falciparumandP. vivax.
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12

KHALAF, A. A., and H. A. ALBAR. "ChemInform Abstract: Modern Friedel-Crafts Chemistry. Part 18. Alkylation of Benzene with 1, 2-Dibromo-2-methylpropane, 1-Chloro-2-methyl-2-phenylpropane, 3-Chloro- 2-methyl-1-propene and 1-Bromo-2-methyl-1-propene." ChemInform 27, no. 21 (August 5, 2010): no. http://dx.doi.org/10.1002/chin.199621100.

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13

Tao, Xiao, Lin Yuan, Xiao-Qing Zhang, and Jin-Tang Wang. "2-[1-Chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-yloxycarbonyl]benzoic acid." Acta Crystallographica Section E Structure Reports Online 64, no. 2 (January 18, 2008): o472. http://dx.doi.org/10.1107/s1600536808001268.

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Schmid, George H., Mark Strukelj, and Snezana Dalipi. "The products of the reaction of thiiranium ions with competing nucleophiles." Canadian Journal of Chemistry 65, no. 8 (August 1, 1987): 1945–50. http://dx.doi.org/10.1139/v87-325.

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The reaction of the stable thiiranium ion, prepared by the reaction of trifluoromethanesulfonic acid and methyl-3-(4-chlorophenylthio)propene with tetraethylammonium chloride in either 3.5 or 36% v/v methanol/dichloromethane with urea as a buffer, forms 2-methoxy-2-methyl-1-propyl 4-chlorophenyl sulfide, 2-chloro-2-methyl-1-propyl 4-chlorophenyl sulfide, and 1-chloro-2-methyl-2-propyl 4-chlorophenyl sulfide as products. While these same products are formed by the addition of 4-chlorobenzenesulfenyl chloride to methylpropene in the same solvents, their proportions differ. This is one of the rare examples in which there is a difference in the product composition of thiiranium ions formed in different ways and allowed to react under identical conditions. One possible explanation for this difference may be that the two thiiranium ions form products by different paths involving different kinds of ion pairs.
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IBRAGIMOV, I. I., E. I. MAMEDOV, A. T. ISMAILOV, A. G. ALIEV, SH Z. MEKHTIEVA, V. G. DZHAFAROV, and V. I. BELYAEVA. "ChemInform Abstract: Chemistry of Allyl-Type Systems. Part 2. Acylation of 3-Bromo- and 2- Methyl-3-chloro-1-propene." ChemInform 22, no. 4 (August 23, 2010): no. http://dx.doi.org/10.1002/chin.199104144.

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16

Xu, Xindi, Xia Wang, Hui Tian, Man Wang, and Qiong Wu. "Crystal structure of (E)-2-chloro-6-(((1,3-dihydroxy-2-(oxidomethyl)propan-2-yl)imino)methyl)phenolate-κ3 N,O,O’)manganese(IV), C22H24Cl2MnN2O8." Zeitschrift für Kristallographie - New Crystal Structures 236, no. 2 (December 23, 2020): 391–92. http://dx.doi.org/10.1515/ncrs-2020-0599.

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Abstract C22H24Cl2MnN2O8, monoclinic, C2/c (no. 15), a = 11.0944(4) Å, b = 18.2945(9) Å, c = 11.9283(5) Å, β = 114.3299(12)°, V = 2206.03(16) Å3, Z = 4, R gt(F) = 0.0305, wR ref (F 2) = 0.0791, T = 150.0 K.
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17

Andreev, Stanislav, Tatu Pantsar, Ahmed El-Gokha, Francesco Ansideri, Mark Kudolo, Débora Bublitz Anton, Giulia Sita, et al. "Discovery and Evaluation of Enantiopure 9H-pyrimido[4,5-b]indoles as Nanomolar GSK-3β Inhibitors with Improved Metabolic Stability." International Journal of Molecular Sciences 21, no. 21 (October 22, 2020): 7823. http://dx.doi.org/10.3390/ijms21217823.

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Glycogen synthase kinase-3β (GSK-3β) is a potential target in the field of Alzheimer’s disease drug discovery. We recently reported a new class of 9H-pyrimido[4,5-b]indole-based GSK-3β inhibitors, of which 3-(3-((7-chloro-9H-pyrimido[4,5-b]indol-4-yl)(methyl)amino)piperidin-1-yl)propanenitrile (1) demonstrated promising inhibitory potency. However, this compound underwent rapid degradation by human liver microsomes. Starting from 1, we prepared a series of amide-based derivatives and studied their structure–activity relationships against GSK-3β supported by 1 µs molecular dynamics simulations. The biological potency of this series was substantially enhanced by identifying the eutomer configuration at the stereocenter. Moreover, the introduction of an amide bond proved to be an effective strategy to eliminate the metabolic hotspot. The most potent compounds, (R)-3-(3-((7-chloro-9H-pyrimido[4,5-b]indol-4-yl)(methyl)amino)piperidin-1-yl)-3-oxopropanenitrile ((R)-2) and (R)-1-(3-((7-bromo-9Hpyrimido[4,5-b]indol-4-yl)(methyl)amino)piperidin-1-yl)propan-1-one ((R)-28), exhibited IC50 values of 480 nM and 360 nM, respectively, and displayed improved metabolic stability. Their favorable biological profile is complemented by minimal cytotoxicity and neuroprotective properties.
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Johnston, Dean H., and Ikponmwosa Agho. "Crystal structures and hydrogen-bonding analysis of a series of solvated ammonium salts of molybdenum(II) chloride clusters." Acta Crystallographica Section E Crystallographic Communications 75, no. 11 (October 22, 2019): 1705–11. http://dx.doi.org/10.1107/s205698901901380x.

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Charge-assisted hydrogen bonding plays a significant role in the crystal structures of solvates of ionic compounds, especially when the cation or cations are primary ammonium salts. We report the crystal structures of four ammonium salts of molybdenum halide cluster solvates where we observe significant hydrogen bonding between the solvent molecules and cations. The crystal structures of bis(anilinium) octa-μ3-chlorido-hexachlorido-octahedro-hexamolybdate N,N-dimethylformamide tetrasolvate, (C6H8N)2[Mo6Cl8Cl6]·4C3H7NO, (I), p-phenylenediammonium octa-μ3-chlorido-hexachlorido-octahedro-hexamolybdate N,N-dimethylformamide hexasolvate, (C6H10N2)[Mo6Cl8Cl6]·6C3H7NO, (II), N,N′-(1,4-phenylene)bis(propan-2-iminium) octa-μ3-chlorido-hexachlorido-octahedro-hexamolybdate acetone trisolvate, (C12H18N2)[Mo6Cl8Cl6]·3C3H6O, (III), and 1,1′-dimethyl-4,4′-bipyridinium octa-μ3-chlorido-hexachlorido-octahedro-hexamolybdate N,N-dimethylformamide tetrasolvate, (C12H14N2)[Mo6Cl8Cl6]·4C3H7NO, (IV), are reported and described. In (I), the anilinium cations and N,N-dimethylformamide (DMF) solvent molecules form a cyclic R 4 2(8) hydrogen-bonded motif centered on a crystallographic inversion center with an additional DMF molecule forming a D(2) interaction. The p-phenylenediammonium cation in (II) forms three D(2) interactions between the three N—H bonds and three independent N,N-dimethylformamide molecules. The dication in (III) is a protonated Schiff base solvated by acetone molecules. Compound (IV) contains a methyl viologen dication with N,N-dimethylformamide molecules forming close contacts with both aromatic and methyl H atoms.
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Chi, Nguyen Thi Thanh, Pham Van Thong, and Luc Van Meervelt. "Crystal structures of three platinacyclic complexes bearing isopropyl eugenoxyacetate and pyridine derivatives." Acta Crystallographica Section E Crystallographic Communications 76, no. 7 (June 5, 2020): 1012–17. http://dx.doi.org/10.1107/s2056989020006957.

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Three new platinum(II) complexes bearing a eugenol and a pyridine derivative, namely (η2-2-allyl-4-methoxy-5-{[(propan-2-yloxy)carbonyl]methoxy}phenyl-κC 1)chlorido(pyridine-κN)platinum(II), [Pt(C15H19O4)Cl(C5H5N)], (I), (η2-2-allyl-4-methoxy-5-{[(propan-2-yloxy)carbonyl]methoxy}phenyl-κC 1)chlorido(4-methylpyridine-κN)platinum(II), [Pt(C15H19O4)Cl(C6H7N)], (II), and (η2-2-allyl-4-methoxy-5-{[(propan-2-yloxy)carbonyl]methoxy}phenyl-κC 1)chlorido(pyridine-4-carboxylic acid-κN)platinum(II), [Pt(C15H19O4)Cl(C6H5NO2)], (III), have been synthesized and further characterized by single-crystal X-ray diffraction. The PtII atoms exhibit the usual distorted square-planar coordination and are surrounded by one Cl atom, one N atom, and a C atom and C=C double bond of the eugenol ligand. The donor N atom of the pyridine ligand occupies a cis position with respect to the double bond. Complexes (I) and (II) crystallize isomorphously in space group P\overline{1} and display a similar crystal packing characterized by C—H...O hydrogen bonding, C—H...π and π–π interactions. However, the presence of the additional methyl group in the 4-methylpyridine ligand in (II) disturbs the π–π interactions. The crystal packing of (III) is characterized by O—H...O hydrogen bonding, resulting in the formation of chains of molecules connected in a head-to-tail fashion and running in the [101] direction. The IC50 values for the HepG2 and KB cell lines are 150.9, 122.3 µM for (I) and 138.9, 93.2 µM for (II), respectively.
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20

Begum, Saheen Shehnaz, Nand Kishor Gour, Satyajit Dey Baruah, and Ramesh Chandra Deka. "Kinetics and mechanism of 3-chloro-2-methyl-1-propene(3-ClMP) initiated by OH radical: an insight from DFT calculations[1]." Molecular Physics 117, no. 3 (August 13, 2018): 280–88. http://dx.doi.org/10.1080/00268976.2018.1509146.

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21

SUMAN, SUMAN, R. SINGH, M. S. MALIK, T. S. KATHPAL, and O. P. MALIK. "ChemInform Abstract: Synthesis and Antifungal Activity of 1,3-Bis(4-methyl/4-bromo/3- nitrophenyl)propan-1,3-diones and Their 2-((4-Bromo/4-Chloro/2-Nitro/2- Ethoxy/2,4,-Dichlorophenyl)azo) Analogues." ChemInform 26, no. 44 (August 17, 2010): no. http://dx.doi.org/10.1002/chin.199544102.

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22

Bethardy, G. A., Xiaouang Wang, and David S. Perry. "The role of molecular flexibility in accelerating intramolecular vibrational relaxation." Canadian Journal of Chemistry 72, no. 3 (March 1, 1994): 652–59. http://dx.doi.org/10.1139/v94-090.

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Evidence is presented to show that intramolecular vibrational relaxation (IVR) is faster in flexible molecules when the initially prepared vibration is close to the bond about which the large-amplitude motion occurs. In each of 1-pentyne, ethanol, and propargyl alcohol, IVR lifetimes are known for two different hydride stretches and in each molecule internal rotation connects gauche and trans conformers. In each case the vibration that is closer to the center of flexibility shows faster relaxation. This trend is supported by the available IVR lifetimes for other flexible molecules (hydrogen peroxide, 1-butene, n-butane, methyl formate, and propargyl amine) and for some "rigid" molecules (1-butyne, isobutane, propyne, trans-2-butene, and tert-butylacetylene). The lifetimes for the halogenated molecules, 2-fluoroethanol, 1,2-difluoroethane, trans-1-chloro-2-fluoroethane, and trifluoropropyne are all in the range expected for rigid molecules. An algorithm is presented for the consistent calculation of IVR lifetimes from discrete frequency-resolved spectra, which range from the sparse through intermediate coupling cases. Wherever possible, the reported lifetimes have been calculated (or recalculated) from the original line positions and intensities. The lifetimes may be compared directly to those deduced from homogeneously broadened spectral features with a Lorentzian contour.
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23

Dearmond, Patrick D., Graham M. West, Victor Anbalagan, Michael J. Campa, Edward F. Patz, and Michael C. Fitzgerald. "Discovery of Novel Cyclophilin A Ligands Using an H/D Exchange– and Mass Spectrometry–Based Strategy." Journal of Biomolecular Screening 15, no. 9 (September 20, 2010): 1051–62. http://dx.doi.org/10.1177/1087057110382775.

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Cyclophilin A (CypA) is an overexpressed protein in lung cancer tumors and as a result is a potential therapeutic and diagnostic target. Described here is use of an H/D exchange– and a matrix assisted laser desorption/ionization (MALDI) mass spectrometry–based assay, termed single-point SUPREX (Stability of Unpurified Proteins from Rates of H/D Exchange), to screen 2 chemical libraries, including the 1280-compound LOPAC library and the 9600-compound DIVERSet library, for binding to CypA. This work represents the first application of single-point SUPREX using a pooled ligand approach, which is demonstrated here to yield screening rates as fast as 6 s/ligand. The false-positive and false-negative rates determined in the current work using a set of control samples were 0% and 9%, respectively. A false-positive rate of 20% was found in screening the actual libraries. Eight novel ligands to CypA were discovered, including 2-(α-naphthoyl)ethyltrimethyl-ammonium iodide, (E)-3-(4-t-Butylphenylsulfonyl)-2-propenenitrile, 3-(N-benzyl-N-isopropyl)amino-1-(naphthalen-2-yl)propan-1-one, cis-diammineplatinum (II) chloride, 1-(3,5-dichlorophenyl)-1H-pyrrole-2,5-dione, N-(3-chloro-1, 4-dioxo-1,4-dihydro-2-naphthalenyl)-N-cyclohexylacetamide, 1-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrole-2,5-dione, and 4-(2-methoxy-4-nitrophenyl)-1-methyl-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione. These compounds, which had moderate binding affinities to CypA (i.e., Kd values in the low micromolar range), provide new molecular scaffolds that might be useful in the development of CypA-targeted diagnostic imaging or therapeutic agents for lung cancer.
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Turan, Gulcin Torunoglu, and Bahire Filiz Senkal. "Modification of amino-bis-(cis-propan 2,3 diol) functions onto crosslinked poly (3-chloro-2-hydroxypropyl methacrylate-methyl methacrylate-ethyleneglycole dimethacrylate) for removal of boron from water." Separation Science and Technology 51, no. 15-16 (May 18, 2016): 2586–95. http://dx.doi.org/10.1080/01496395.2016.1162808.

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25

Mali, Suraj N., Sudhir Sawant, Hemchandra K. Chaudhari, and Mustapha C. Mandewale. "In Silico Appraisal, Synthesis, Antibacterial Screening and DNA Cleavage for 1,2,5-thiadiazole Derivative." Current Computer-Aided Drug Design 15, no. 5 (September 23, 2019): 445–55. http://dx.doi.org/10.2174/1573409915666190206142756.

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Background: : Thiadiazole not only acts as “hydrogen binding domain” and “two-electron donor system” but also as constrained pharmacophore. Methods:: The maleate salt of 2-((2-hydroxy-3-((4-morpholino-1, 2,5-thiadiazol-3-yl) oxy) propyl) amino)- 2-methylpropan-1-ol (TML-Hydroxy)(4) has been synthesized. This methodology involves preparation of 4-morpholino-1, 2,5-thiadiazol-3-ol by hydroxylation of 4-(4-chloro-1, 2,5-thiadiazol-3-yl) morpholine followed by condensation with 2-(chloromethyl) oxirane to afford 4-(4-(oxiran-2-ylmethoxy)-1,2,5-thiadiazol- 3-yl) morpholine. Oxirane ring of this compound was opened by treating with 2-amino-2-methyl propan-1- ol to afford the target compound TML-Hydroxy. Structures of the synthesized compounds have been elucidated by NMR, MASS, FTIR spectroscopy. Results: : The DSC study clearly showed that the compound 4-maleate salt is crystalline in nature. In vitro antibacterial inhibition and little potential for DNA cleavage of the compound 4 were explored. We extended our study to explore the inhibition mechanism by conducting molecular docking, ADMET and molecular dynamics analysis by using Schrödinger. The molecular docking for compound 4 showed better interactions with target 3IVX with docking score of -8.508 kcal/mol with respect to standard ciprofloxacin (docking score= -3.879 kcal/mol). TML-Hydroxy was obtained in silico as non-carcinogenic and non-AMES toxic with good percent human oral absorption profile (69.639%). TML-Hydroxy showed the moderate inhibition against Mycobacteria tuberculosis with MIC 25.00 μg/mL as well as moderate inhibition against S. aureus, Bacillus sps, K. Pneumoniae and E. coli species. Conclusion: : In view of the importance of the 1,2,5-thiadiazole moiety involved, this study would pave the way for future development of more effective analogs for applications in medicinal field.
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Chygorin, Eduard, Yuri Smal, and Irina V. Omelchenko. "Crystal structure of bis(bis{μ3-3-methyl-3-[(4-nitro-2-oxidobenzylidene)amino]propane-1,3-diolato}tris[chlorido(dimethyl sulfoxide)iron(III)]) dimethyl sulfoxide heptasolvate dihydrate." Acta Crystallographica Section E Crystallographic Communications 72, no. 12 (November 29, 2016): 1848–51. http://dx.doi.org/10.1107/s2056989016018508.

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The title compound, [Fe3(C11H11N2O5)2Cl3(C2H6OS)3]2·7C2H6OS·2H2O, was isolated accidentally from an Fe0–NiCl2·6H2O–H3L–TEA–DMSO system [where H3Lis the product of the condensation betweenp-nitrosalicylaldehyde and 2-amino-2-methylpropane-1,3-diol and dimethyl sulfoxide (DMSO), and TEA is triethylamine]. The structure is based on a trinuclear {Fe3(μ-O)4} core, with an angular arrangement of the FeIIIions that can be explained by the geometrical restrictions of two bulky ligands, each coordinating to all of the metal cations.
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27

Ubaid, Jenan Mohammed, Abeer Fauzi Al-Rubaye, and Imad Hadi Hameed. "Analysis of Bioactive Chemical Compounds of Trogoderma granarium (Insecta: Coleoptera: Dermestidae) Using Gas Chromatography – Mass Spectrometry." INTERNATIONAL JOURNAL OF TOXICOLOGICAL AND PHARMACOLOGICAL RESEARCH 9, no. 03 (July 25, 2017). http://dx.doi.org/10.25258/ijtpr.v9i03.9071.

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Methanolic extract of bioactive compounds of Trogoderma granarium was assayed. GC-MS analysis of Trogoderma granarium revealed the existence of the Pentanoic acid , 1,1-dimethylpropyl ester , (1H)-Pyrimidinone , 5-chloro-4,6- diphenyl, Cyclobutanemethanol , α-methyl- , Nitro-2-methyl-1,3-propanediol , Hydroxylamine ,O-(2-methylpropyl)- , Uridine , 2',3'-O-(phenylmethylene)- ,Acetic acid ,2-benzoylthio-,2-oxo-2-phenylethyl ester , methylpropyl)- , Uridine , 2',3'-O-(phenylmethylene)- , 5'-(4-methylbenzenesulfo , Indolinol , 1-benzoyl-, Benzeneethanol , β-methyl-,(s)- , Acetic acid ,2-benzoylthio-,2-oxo-2-phenylethyl ester , Phenacyl thiocyanate , Deoxy-L-ribose-2,5-dibenzoate , Methenamine , Alanine , N-methyl-n-propargyloxycarbonyl-, decyl ester , Benzoyl chloride , Thiophene-2-ol , benzoate , Ethanone , -(5- nitrotetrazol-2-yl)-1-phenyl- , 2,5-Dimethylhexane-2,5-dihydroperoxide , Benzamide , N-(3-benzylthio-1,2,4-thiadiazol- 5-yl)- , Methyl p-(2-phenyl-1-benzimidazolyl)benzoate , Methyl-2-phenoxyethylamine , Pentaborane(11) , cis-Methoxy- 5-trans-methyl-1R-cyclohexanol , Nitro-1-phenyl-3-(tetrahydropyran-2-yloxy)propan-1-one , cis-Methoxy-5-transmethyl-1R-cyclohexanol. Trogoderma granarium produce many important secondary metabolites with high biological activities.
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Thapa, Rajesh, and Stefan M. Kilyanek. "(2,2-Bipyridine-κ2 N,N′)chlorido[η6-1-methyl-4-(propan-2-yl)benzene]ruthenium(II) tetraphenylborate." IUCrData 4, no. 7 (July 19, 2019). http://dx.doi.org/10.1107/s241431461901006x.

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The title complex, [RuCl(C10H14)(C10H8N2)](C24H20B), has monoclinic (P21) symmetry at 100 K. It was prepared by the reaction of the dichlorido[1-methyl-4-(propan-2-yl)benzene]ruthenium(II) dimer with 2,2′-bipyridine, followed by the addition of ammonium tetraphenylborate. The 1-methyl-4-(propan-2-yl)benzene group, the 2,2′-bipyridine unit and a chloride ion coordinate the ruthenium(II) atom, with the 1-methyl-4-(propan-2-yl)benzene ring and bipyridine moieties trans to each other. In the crystal, the complex cations are linked by C—H...Cl hydrogen bonds, forming chains parallel to [010]. These chains are linked by a number of C—H...π interactions, involving the phenyl rings of the tetraphenylborate anion and a pyridine ring of the bpy ligand, resulting in the formation of layers parallel to (10\overline{1}).
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29

Bhuvaneswari, R., and K. Senthilkumar. "A comprehensive quantum chemical study on the mechanism and kinetics of atmospheric reactions of 3-chloro-2-methyl-1-propene with OH radical." Theoretical Chemistry Accounts 139, no. 1 (November 25, 2019). http://dx.doi.org/10.1007/s00214-019-2518-y.

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