Month: October 2021

Name: 2-Chloro-6-methylaniline. In 2020 SYNTHESIS-STUTTGART published article about ARYLATION; PHOTOSWITCHES; DYNAMICS; DYES in [Jacob, Nicolas; Guillemard, Lucas; Wencel-Delord, Joanna] Univ Haute Alsace, Lab Innovat Mol & Applicat, ECPM, CNRS,UMR 7042,Univ Strasbourg, 25 Rue Becquerel, F-67087 Strasbourg, France in 2020, Cited 45. The Name is 2-Chloro-6-methylaniline. Through research, I have a further understanding and discovery of 87-63-8.

Although 3-azoindoles have recently emerged as an appealing family of photoswitch molecules, the synthesis of such compounds has been poorly covered in the literature. Herein a high-yielding and operationally simple protocol is reported allowing the synthesis of 3-azoindoles, featuring important steric hindrance around the azo motif. Remarkably, this C-H coupling is characterized by excellent atom economy and occurs under metal-free conditions, at room temperature, and within few minutes, delivering the expected products in excellent yields (quantitatively in most of the cases). Accordingly, a library of new molecules, with potential applications as photochromic compounds, is prepared.

Name: 2-Chloro-6-methylaniline. About 2-Chloro-6-methylaniline, If you have any questions, you can contact Jacob, N; Guillemard, L; Wencel-Delord, J or concate me.

Reference:
Patent; ASTRAZENECA AB; NPS PHARMACEUTICALS, INC.; WO2006/20879; (2006); A1;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

An article Effects of exposure of polyethylene microplastics to air, water and soil on their adsorption behaviors for copper and tetracycline WOS:000613197800011 published article about EXTRACELLULAR POLYMERIC SUBSTANCES; ORGANIC-COMPOUNDS; PHTHALATE-ESTERS; HUMIC-ACID; SORPTION; FTIR; POLYSTYRENE; TRANSPORT; CU(II); CD(II) in [Wang, Yuan; Wang, Xuejiang; Li, Yuan; Li, Jing; Liu, Yiyang; Xia, Siqing; Zhao, Jianfu] Tongji Univ, State Key Lab Pollut Control & Resource Reuse, Coll Environm Sci & Engn, Shanghai 200092, Peoples R China; [Wang, Yuan; Wang, Xuejiang; Li, Yuan; Li, Jing; Liu, Yiyang; Xia, Siqing; Zhao, Jianfu] Shanghai Inst Pollut Control & Ecol Secur, Shanghai 200092, Peoples R China in 2021.0, Cited 86.0. Formula: C7H7Cl. The Name is 1-Chloro-2-methylbenzene. Through research, I have a further understanding and discovery of 95-49-8

The adsorption behaviors of Cu(II) and tetracycline (TC) on polyethylene microplastics that were exposed to air (A-PE-MPs), water (W-PE-MPs) and soil (S-PE-MPs) environments for a long time were investigated with batch experiments in this study. FT-IR and GC-MS analysis confirmed that phthalates (PAEs) were released from PE microplastics after exposure to UV light. When exposed to water and soil environments, PE microplastics were colonized by microorganisms and biofilms were formed on their surface. Compared with virgin microplastics (V-PE-MPs), the environment-exposed microplastics possessed higher adsorption and stabilization capacity for Cu (II) and TC. The adsorption isotherm data of V-PE-MPs and A-PE-MPs were well fitted by Freundlich model, whilst the adsorption by W-PE-MPs and S-PE-MPs were better described by Langmuir model. The Boyd equation used in kinetic experiments revealed that V-PE-MPs and A-PE-MPs were additionally affected by intra-particle diffusion compared with W-PE-MPs and S-PE-MPs. The glycosyl composition analysis suggested that the higher adsorption capacities of S-PE-MPs than W-PE-MPs could relate to the different components of extracellular polysaccharides in biofilms. Moreover, density functional theory further verified that Cu(II) and PAE adsorption on microplastics could be enhanced by the generation of Cu-PAE and Cu-PAE-TC complexes. In addition dissolved organic matter exerted opposite effects on the adsorption onto A-PE-MPs and S-PE-MPs due to their different affinity for Cu(II), TC and DOM. This study demonstrated that the contribution of microplastics to heavy metal and antibiotic migration could be affected by the way they exposed to environments.

Formula: C7H7Cl. About 1-Chloro-2-methylbenzene, If you have any questions, you can contact Wang, Y; Wang, XJ; Li, Y; Li, J; Liu, YY; Xia, SQ; Zhao, JF or concate me.

Reference:
Patent; Nanjing Zhongteng Chemical Co., Ltd.; Zhong Hua; Lu Minshan; Chen Xiuzhen; Liu Qiaobao; Yin Hengbo; Wang Aili; (8 pag.)CN104876790; (2017); B;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Authors Dinh, AN; Maddox, SM; Vaidya, SD; Saputra, MA; Nalbandian, CJ; Gustafson, JL in AMER CHEMICAL SOC published article about in [Dinh, Andrew N.; Maddox, Sean M.; Vaidya, Sagar D.; Saputra, Mirza A.; Nalbandian, Christopher J.; Gustafson, Jeffrey L.] San Diego State Univ, Dept Chem & Biochem, San Diego, CA 92182 USA in 2020, Cited 54. Formula: C7H8ClN. The Name is 2-Chloro-6-methylaniline. Through research, I have a further understanding and discovery of 87-63-8

We report a highly efficient ortho-selective electrophilic chlorination of phenols utilizing a Lewis basic selenoether catalyst. The selenoether catalyst resulted in comparable selectivities to our previously reported bis-thiourea ortho-selective catalyst, with a catalyst loading as low as 1%. The new catalytic system also allowed us to extend this chemistry to obtain excellent ortho-selectivities for unprotected anilines. The selectivities of this reaction are up to >20:1 ortho/para, while the innate selectivities for phenols and anilines are approximately 1:4 ortho/para. A series of preliminary studies revealed that the substrates require a hydrogen-bonding moiety for selectivity.

About 2-Chloro-6-methylaniline, If you have any questions, you can contact Dinh, AN; Maddox, SM; Vaidya, SD; Saputra, MA; Nalbandian, CJ; Gustafson, JL or concate me.. Formula: C7H8ClN

Reference:
Patent; ASTRAZENECA AB; NPS PHARMACEUTICALS, INC.; WO2006/20879; (2006); A1;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Quality Control of 2,6-Dichlorobenzoic acid. Authors Fogel, JM; Bonsall, D; Cummings, V; Bowden, R; Golubchik, T; de Cesare, M; Wilson, EA; Gamble, T; del Rio, C; Batey, DS; Mayer, KH; Farley, JE; Hughes, JP; Remien, RH; Beyrer, C; Fraser, C; Eshleman, SH in OXFORD UNIV PRESS published article about in [Fogel, Jessica M.; Cummings, Vanessa; Eshleman, Susan H.] Johns Hopkins Univ, Sch Med, Dept Pathol, Baltimore, MD 21205 USA; [Bonsall, David; Golubchik, Tanya; Fraser, Christophe] Univ Oxford, Big Data Inst, Nuffield Dept Med, Oxford, England; [Bowden, Rory; de Cesare, Mariateresa] Univ Oxford, Wellcome Ctr Human Genet, Oxford, England; [Wilson, Ethan A.] Fred Hutchinson Canc Res Ctr, 1124 Columbia St, Seattle, WA 98104 USA; [Gamble, Theresa] FHI 360, Durham, NC USA; [del Rio, Carlos] Emory Univ, Hubert Dept Global Hlth, Rollins Sch Publ Hlth, Atlanta, GA 30322 USA; [del Rio, Carlos] Emory Univ, Sch Med, Dept Med, Atlanta, GA USA; [Batey, D. Scott] Univ Alabama Birmingham, Dept Social Work, Birmingham, AL USA; [Mayer, Kenneth H.] Harvard Med Sch, Dept Med, Boston, MA 02115 USA; [Mayer, Kenneth H.] Fenway Inst, Boston, MA USA; [Farley, Jason E.] Johns Hopkins Univ, REACH Initiat, Sch Nursing, Baltimore, MD USA; [Hughes, James P.] Univ Washington, Dept Biostat, Seattle, WA 98195 USA; [Remien, Robert H.] NY State Psychiat Inst, HIV Ctr Clin & Behav Studies, New York, NY USA; [Remien, Robert H.] Columbia Univ, Dept Psychiat, New York, NY USA; [Beyrer, Chris] Johns Hopkins Bloomberg Sch Publ Hlth, Dept Epidemiol, Baltimore, MD USA in 2020.0, Cited 17.0. The Name is 2,6-Dichlorobenzoic acid. Through research, I have a further understanding and discovery of 50-30-6

Objectives: To evaluate the performance of a high-throughput research assay for HIV drug resistance testing based on whole genome next-generation sequencing (NGS) that also quantifies HIV viral Load. Methods: Plasma samples (n = 145) were obtained from HIV-positive MSM (HPTN 078). Samples were analysed using clinical assays (the ViroSeq HIV-1 Genotyping System and the Abbott RealTime HIV-1 Viral Load assay) and a research assay based on whole-genome NGS (veSEQ-HIV). Results: HIV protease and reverse transcriptase sequences (n =142) and integrase sequences (n =138) were obtained using ViroSeq. Sequences from all three regions were obtained for 100 (70.4%) of the 142 samples using veSEQ-HIV; results were obtained more frequently for samples with higher viral Loads (93.5% for 93 samples with >5000 copies/mL; 50.0% for 26 samples with 1000-5000 copies/mL; 0% for 23 samples with <1000 copies/mL). For samples with results from both methods, drug resistance mutations (DRMs) were detected in 33 samples using ViroSeq and 42 samples using veSEQ-HIV (detection threshold: 5.0%). Overall, 146 major DRMs were detected; 107 were detected by both methods, 37 were detected by veSEQ-HIV only (frequency range: 5.0%-30.6%) and two were detected by ViroSeq only. HIV viral Loads estimated by veSEQ-HIV strongly correlated with results from the Abbott RealTime Viral Load assay (R-2 = 0.85; n = 142). Conclusions: The NGS-based veSEQ-HIV method provided results for most samples with higher viral Loads, was accurate for detecting major DRMs, and detected mutations at Lower Levels compared with a method based on population sequencing. The veSEQ-HIV method also provided HIV viral Load data. Quality Control of 2,6-Dichlorobenzoic acid. About 2,6-Dichlorobenzoic acid, If you have any questions, you can contact Fogel, JM; Bonsall, D; Cummings, V; Bowden, R; Golubchik, T; de Cesare, M; Wilson, EA; Gamble, T; del Rio, C; Batey, DS; Mayer, KH; Farley, JE; Hughes, JP; Remien, RH; Beyrer, C; Fraser, C; Eshleman, SH or concate me.

Reference:
Chloride – Wikipedia,
,Chlorides – an overview | ScienceDirect Topics

Mishra, V; Thomas, JM; Chinnappan, S; Thirupathi, N in [Mishra, Vishwesh; Thirupathi, Natesan] Univ Delhi, Dept Chem, Delhi 110007, India; [Thomas, Jisha Mary; Chinnappan, Sivasankar] Pondicherry Univ, Dept Chem, Catalysis & Energy Lab, Pondicherry 605014, India published Homoleptic cis- and trans-palladium(II) bis(guanidinato) complexes derived from N-aryl-N ‘,N ”-di(pyridin-2-yl)- and N-aryl-N ‘,N ”-bis(6-methylpyridin-2-yl)guanidines: Catalysts for Heck-Mizoroki coupling reactions in 2019.0, Cited 55.0. HPLC of Formula: C7H7Cl. The Name is 1-Chloro-2-methylbenzene. Through research, I have a further understanding and discovery of 95-49-8.

N-Aryl-N’,N ‘-di(pyridin-2-yl)-and N-aryl-N’,N ”-bis(6-methylpyridin-2-yl) guanidines (1-4 and 5-7) were isolated in 75%-81% yields. Reactions of Pd(OAc)(2) with guanidines 2-7 carried out separately in toluene at 60 degrees C for 3 h afforded 8-13 respectively in 69%-80% yields. Compounds 1-13 were characterized by elemental analyses, HR-MS, IR and NMR (H-1 and C-13) spectroscopy. Molecular structures of guanidines 1, 4, 5 and 6 and those of 8-13 were determined by single crystal X-ray diffraction. The Pd(II) atom in 8-10 revealed trans geometry while that in 11-13 revealed cis geometry. DFT calculations were carried out on model compounds 9a (trans) and its hypothetical cis isomer, 9b and 12a (cis) and its hypothetical trans isomer 12b which indicated a very small energy difference between the 9a/9b pair (1.28 kcal/mol) whereas a large energy difference was observed between the 12a/12b pair (26.38 kcal/mol) in CH2Cl2. The catalytic utility of 9 in Heck-Mizoroki coupling reactions involving styrene and methyl acrylate and aryl bromides/aryl chlorides in the presence of NaOAc and excess of tetrabutylammonium bromide (TBAB) at 120 degrees C was explored. Both activated and de-activated aryl bromides and aryl chlorides were coupled with styrene and in addition, the aryl chlorides were coupled with methyl acrylate in the presence of 9 to afford the respective coupling products in 68% – > 99% yields. Neat reaction carried out with 9 and TBAB under the optimized condition released the colloidal Pd black as verified by EDAX, PXRD and SEM techniques thereby implying the heterogeneous nature of catalysis. (c) 2019 Elsevier B. V. All rights reserved.

About 1-Chloro-2-methylbenzene, If you have any questions, you can contact Mishra, V; Thomas, JM; Chinnappan, S; Thirupathi, N or concate me.. HPLC of Formula: C7H7Cl

Reference:
Patent; Nanjing Zhongteng Chemical Co., Ltd.; Zhong Hua; Lu Minshan; Chen Xiuzhen; Liu Qiaobao; Yin Hengbo; Wang Aili; (8 pag.)CN104876790; (2017); B;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

I found the field of Pharmacology & Pharmacy; Chemistry; Computer Science very interesting. Saw the article KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination published in 2020. SDS of cas: 87-63-8, Reprint Addresses Volkamer, A (corresponding author), Charite, Inst Physiol, Silico Toxicol & Struct Bioinformat, D-10117 Berlin, Germany.. The CAS is 87-63-8. Through research, I have a further understanding and discovery of 2-Chloro-6-methylaniline

Protein kinases play a crucial role in many cell signaling processes, making them one of the most important families of drug targets. In this context, fragment-based drug design strategies have been successfully applied to develop novel kinase inhibitors. These strategies usually follow a knowledge-driven approach to optimize a focused set of fragments to a potent kinase inhibitor. Alternatively, KinFragLib explores and extends the chemical space of kinase inhibitors using data-driven fragmentation and recombination. The method builds on available structural kinome data from the KLIFS database for over 2500 kinase DFG-in structures cocrystallized with noncovalent kinase ligands. The computational fragmentation method splits the ligands into fragments with respect to their 3D proximity to six predefined functionally relevant subpocket centers. The resulting fragment library consists of six subpocket pools with over 7000 fragments, available at https://github.com/volkamerlab/KinFragLib. KinFragLib offers two main applications: on the one hand, in-depth analyses of the chemical space of known kinase inhibitors, subpocket characteristics, and connections, and on the other hand, subpocket-informed recombination of fragments to generate potential novel inhibitors. The latter showed that recombining only a subset of 624 representative fragments generated 6.7 million molecules. This combinatorial library contains, besides some known kinase inhibitors, more than 99% novel chemical matter compared to ChEMBL and 63% molecules compliant with Lipinski’s rule of five.

SDS of cas: 87-63-8. About 2-Chloro-6-methylaniline, If you have any questions, you can contact Sydow, D; Schmiel, P; Mortier, J; Volkamer, A or concate me.

Reference:
Patent; ASTRAZENECA AB; NPS PHARMACEUTICALS, INC.; WO2006/20879; (2006); A1;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Authors Zhang, K; Zhong, SF; Zhang, HC in AMER CHEMICAL SOC published article about MULTIPLE LINEAR-REGRESSION; WATER SORPTION COEFFICIENTS; PROPERTY RELATIONSHIP QSPR; FUNCTION NEURAL-NETWORK; SINGLE-WALLED CARBON; POLANYI-BASED MODELS; AROMATIC-COMPOUNDS; ENERGY RELATIONSHIP; PHENOLIC-COMPOUNDS; CONTAMINANTS in [Zhang, Kai; Zhong, Shifa; Zhang, Huichun] Case Western Reserve Univ, Dept Civil & Environm Engn, Cleveland, OH 44106 USA in 2020, Cited 79. Recommanded Product: 50-84-0. The Name is 2,4-Dichlorobenzoic acid. Through research, I have a further understanding and discovery of 50-84-0

Predictive models are useful tools for aqueous adsorption research; existing models such as multilinear regression (MLR), however, can only predict adsorption under specific equilibrium concentrations or for certain adsorption isotherm models. Also, few studies have discussed data processing beyond applying different modeling algorithms to improve the prediction accuracy. In this research, we employed a cosine similarity approach that focused on mining the available data before developing models; this approach can mine the most relevant data concerning the prediction target to build models and was found to considerably improve the prediction accuracy. We then built a machine-learning modeling process based on neural networks (NN), a group-selection data-splitting strategy for grouped adsorption data for adsorbent-adsorbate pairs under different equilibrium concentrations, and polyparameter linear free energy relationships (pp-LFERs) for aqueous adsorption of 165 organic compounds onto 50 biochars, 34 carbon nanotubes, 35 GACs, and 30 polymeric resins. The final NN-LFER models were successfully applied to various equilibrium concentrations regardless of the adsorption isotherm models and showed less prediction deviations than the published models with the root-mean-square errors 0.23-0.31 versus 0.23-0.97 log unit, and the predictions were improved by adding two key descriptors (BET surface area and pore volume) for the adsorbents. Finally, interpreting the NN-LFER models based on the Shapley values suggested that not considering equilibrium concentration and properties of the adsorbents in the existing MLR models is a possible reason for their higher prediction deviations.

About 2,4-Dichlorobenzoic acid, If you have any questions, you can contact Zhang, K; Zhong, SF; Zhang, HC or concate me.. Recommanded Product: 50-84-0

Reference:
Chloride – Wikipedia,
,Chlorides – an overview | ScienceDirect Topics

An article Structural Aspects of the Ortho Chloro- and Fluoro- Substituted Benzoic Acids: Implications on Chemical Properties WOS:000589230700001 published article about MOLECULAR-ORBITAL METHODS; CRYSTAL-STRUCTURES; CARBOXYLIC-ACIDS; GAS-PHASE; 2-FLUOROBENZOIC ACID; HIRSHFELD SURFACES; INFRARED-SPECTRA; ENERGY; PHOTOCHEMISTRY; DEGRADATION in [Ildiz, Gulce Ogruc; Fausto, Rui] Univ Coimbra, Dept Chem, CQC, P-3004535 Coimbra, Portugal; [Ildiz, Gulce Ogruc] Istanbul Kultur Univ, Fac Sci & Letters, Dept Phys, Atakoy Campus, TR-34156 Istanbul, Turkey in 2020.0, Cited 85.0. The Name is 2,6-Dichlorobenzoic acid. Through research, I have a further understanding and discovery of 50-30-6. Formula: C7H4Cl2O2

This article presents a detailed comprehensive investigation of the ortho fluoro- and chloro- substituted benzoic acids both, as isolated molecules and in the crystalline phase. Quantum chemical calculations performed within the density functional theory (DFT) formalism are used to investigate the potential energy landscapes of the molecules, taking into special consideration the effects of the interactions between the carboxylic group and the ortho halogen substituents, as well as the nature of these later on the structure and properties of the investigated systems. The structures of the relevant conformers of the molecules are discussed in comparative terms, and used to rationalize experimental data obtained for the compounds in the gas phase and isolated in low-temperature inert matrices. The UV-induced photofragmentation reactions of two of the compounds isolated in cryogenic inert matrices were studied as illustrative cases. The structures of the crystals reported previously in the literature are revisited and discussed also in a comparative basis. Particular emphasis is given to the analysis of the intermolecular interactions in the different crystals, using Hirshfeld surface analysis, the CE-B3LYP energy decomposition model and the HOMA index, and to their correlation with thermodynamic data.

About 2,6-Dichlorobenzoic acid, If you have any questions, you can contact Ildiz, GO; Fausto, R or concate me.. Formula: C7H4Cl2O2

Reference:
Chloride – Wikipedia,
,Chlorides – an overview | ScienceDirect Topics

An article Design, synthesis and biological evaluation of novel 2,4-bismorpholinothieno[3,2-d ]pyrimidine and 2-morpholinothieno[3,2-d] pyrimidinone derivatives as potent antitumor agents WOS:000535712700001 published article about I PI3 KINASE; INHIBITORS; IDENTIFICATION; SAR; THIENOPYRIMIDINE; DISCOVERY in [Ye, Tianyu; Han, Yufei; Wang, Ruxin; Yan, Pingzhen; Chen, Shaowei; Hou, Yunlei; Zhao, Yanfang] Shenyang Pharmaceut Univ, Sch Pharmaceut Engn, 103 Wenhua Rd, Shenyang 110016, Peoples R China in 2020, Cited 30. Application In Synthesis of 2-Chloro-6-methylaniline. The Name is 2-Chloro-6-methylaniline. Through research, I have a further understanding and discovery of 87-63-8

To develop novel therapeutic agents with anticancer activities, two series of novel 2,4-bismorpholinyl-thieno [3,2-d]pyrimidine and 2-morpholinothieno[3,2-d]pyrimidinone derivatives were designed, synthesized and evaluated for their biological activities. Among them, compound A(12) showed the most potent antitumor activities against HCT116, PC-3, MCF-7, A549 and MDA-MB-231 cell lines with IC50 values of 3.24 mu M, 14.37 mu M, 7.39 mu M, 7.10 mu M, and 16.85 mu M, respectively. Further explorations in bioactivity were conducted to clarify the anticancer mechanism of compound A(12). The results showed that compound A(12) obviously inhibited the proliferation of A549 cell lines and decreased mitochondrial membrane potential, which led to the apoptosis of cancer cells and suppressed the migration of tumor cells.

About 2-Chloro-6-methylaniline, If you have any questions, you can contact Ye, TY; Han, YF; Wang, RX; Yan, PZ; Chen, SW; Hou, YL; Zhao, YF or concate me.. Application In Synthesis of 2-Chloro-6-methylaniline

Reference:
Patent; ASTRAZENECA AB; NPS PHARMACEUTICALS, INC.; WO2006/20879; (2006); A1;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

An article Ru-Catalyzed (E)-Specific ortho-C-H Alkenylation of Arenecarboxylic Acids by Coupling with Alkenyl Bromides WOS:000649477300059 published article about DIRECT ORTHO ARYLATION; CARBOXYLIC-ACIDS; BENZOIC-ACIDS; BOND; PALLADIUM; HYDROARYLATION; OLEFINATION; ARYL; ALKYNES; ACTIVATION in [Hu, Zhiyong; Belitz, Florian; Zhang, Guodong; Papp, Florian; Goossen, Lukas J.] Ruhr Univ Bochum, Evonik Chair Organ Chem, D-44801 Bochum, Germany in 2021, Cited 68. The Name is 2,4-Dichlorobenzoic acid. Through research, I have a further understanding and discovery of 50-84-0. Recommanded Product: 2,4-Dichlorobenzoic acid

In the presence of [p-cymene)RuCl2](2), (E)-configured alkenyl bromides couple with aromatic carboxylates to form orthovinylbenzoic acids. This C-H vinylation proceeds in high yields without any activating phosphine ligands and has an excellent functional group tolerance. Starting from commonly available (E/Z)-mixtures of alkenyl bromides, (E)-configured vinyl arenes or dienes are formed exclusively. Mechanistic studies show that this selectivity is achieved because the (E)configured alkenyl bromides undergo a smooth coupling, whereas the (Z)-isomers are rapidly eliminated with the formation of alkynes.

Recommanded Product: 2,4-Dichlorobenzoic acid. About 2,4-Dichlorobenzoic acid, If you have any questions, you can contact Hu, ZY; Belitz, F; Zhang, GD; Papp, F; Goossen, LJ or concate me.

Reference:
Chloride – Wikipedia,
,Chlorides – an overview | ScienceDirect Topics