Month: October 2022

Fu, Duo; Dong, Jun; Du, Hongguang; Xu, Jiaxi published the artcile< Methanesulfinylation of Benzyl Halides with Dimethyl Sulfoxide>, Category: chlorides-buliding-blocks, the main research area is dimethyl sulfoxide benzyl halide phenyltrimethylammonium tribromide sulfinylation nucleophilic substitution; benzyl methyl sulfoxide preparation.

A phenyltrimethylammonium tribromide-mediated nucleophilic substitution/oxygen transformation reaction of benzyl halides with DMSO has been developed. In this transition-metal-free reaction, DMSO acts as not only a solvent but also a “”S(O)Me”” source, thus providing a convenient method for the efficient and direct synthesis of various benzyl Me sulfoxides.

Journal of Organic Chemistry published new progress about Benzyl halides Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 611-19-8 belongs to class chlorides-buliding-blocks, and the molecular formula is C7H6Cl2, Category: chlorides-buliding-blocks.

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

Yoom, Hoonsik; Shin, Jaedon; Ra, Jiwoon; Son, Heejong; Ryu, Dongchoon; Kim, Changwon; Lee, Yunho published the artcile< Transformation of methylparaben during water chlorination: Effects of bromide and dissolved organic matter on reaction kinetics and transformation pathways>, Product Details of C8H7ClO3, the main research area is paraben water chlorination bromide dissolved organic matter disinfection byproduct; Bromide; Bromine; Chlorination; Disinfection byproducts; Paraben; Transformation products.

The reaction kinetics, products, and pathways of methylparaben (MeP) during water chlorination with and without bromide (Br-) were investigated to better understand the fate of parabens in chlorinated waters. During the chlorination of MeP-spiked waters without Br-, MeP was transformed into mono-Cl-MeP and di-Cl-MeP with apparent second-order rate constants (kapp) of 64 M-1s-1 and 243 M-1s-1 at pH 7, resp., while further chlorination of di-Cl-MeP was relatively slower (kapp = 1.3 M-1s-1 at pH 7). With increasing Br- concentration, brominated MePs, such as mono-Br-MeP, Br-Cl-MeP, and di-Br-MeP, became major transformation products. The di-halogenated MePs (di-Cl-MeP, Br,Cl-MeP, and di-Br-MeP) showed relatively low reactivity to chlorine at pH 7 (kapp = 1.3-4.6 M-1s-1) and bromine (kapp = 32-71 M-1s-1), which explains the observed high stability of di-halogenated MePs in chlorinated waters. With increasing pH from 7 to 8.5, the transformation of di-halogenated MePs was further slowed due to the decreasing reactivity of di-MePs to chlorine. The formation of the di-halogenated MePs and their further transformation become considerably faster at Br- concentrations higher than 0.5 μM (40 μg/L). Nonetheless, the accelerating effect of Br- diminishes in the presence of dissolved organic matter (DOM) extract (Suwannee River humic acid (SRHA)) due to a more rapid consumption of bromine by DOM than chlorine. The effect of Br- on the fate of MeP was less in the tested real water matrixes, possibly due to a more rapid bromine consumption by the real water DOM compared to SRHA. A kinetic model was developed based on the determined species-specific second-order rate constants for chlorination/bromination of MeP and its chlorinated and brominated MePs and the transformation pathway information, which could reasonably simulate the transformation of MePs during the chlorination of water in the presence of Br- and selected DOM.

Science of the Total Environment published new progress about Bromination. 3964-57-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H7ClO3, Product Details of C8H7ClO3.

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

Roggen, Heidi; Bohlin, Lars; Burman, Robert; Charnock, Colin; Felth, Jenny; Gorbitz, Carl Henrik; Larsson, Rolf; Tamm, Toomas; Gundersen, Lise-Lotte; IUPAC Commission published the artcile< 2-substituted agelasine analogs: synthesis and biological activity, and structure and reactivity of synthetic intermediates>, Formula: C6H4Cl2N4, the main research area is purine agelasine analog synthesis tautomerization antimicrobial activity; anticancer cytotoxicity purine agelasine analog synthesis; protozoacide activity purine agelasine analog synthesis; fungicide activity purine agelasine analog synthesis; DFT B3LYP calculation tautomer structure purine agelasine analog synthesis; hydrogen bonding purine agelasine analog synthesis; antibacterial activity purine agelasine analog synthesis; antimycobacterial activity purine agelasine analog synthesis; crystal structure purine agelasine analog synthesis.

2-Substituted N-methoxy-9-methyl-9H-purin-6-amines, such as I [R2 = H, Me, NHMe, NMe2, OEt, OMe, CF3, Cl, NO2, R7 = CH2Ph; R2 = H, Me, NHMe, NMe2, OEt, OMe, CF3, Cl, NO2, OH, R7 = geranylgeranyl], were synthesized either from their corresponding 6-chloro-9-methyl-9H-purines or 2-chloro-N-methoxy-9-methyl-9H-purin-6-amine. Great diversity in the amino/imino tautomeric ratios was observed and calculated based on 1H NMR. The tautomers were identified by 1D and 2D 1H, 13C, and 15N NMR techniques, and showed significant variation both in 13C and 15N shift values. Comparison of the tautomeric ratios with Hammett F values revealed that as the field/inductive withdrawing abilities of the 2-substituent increased, the ratio of amino:imino tautomers was shifted toward the amino tautomer. Computational chem. exposed the significance of hydrogen bonding between solvent and the compound in question to reach accurate predictions for tautomeric ratios. B3LYP/def2-TZVP d. functional theory (DFT) calculations resulted in quant. more accurate predictions than when employing the less expensive BP86 functional. N-7-Alkylation of the 2-substituted N-methoxy-9-methyl-9H-purin-6-amines showed that when the field/inductive withdrawing ability of the 2-substituent reached a certain point the reactivity drastically dropped. This correlated with the at. charges on N-7 calculated using a natural bond orbital (NBO) anal. Biol. screening of the 2-substituted agelasine geranylgeralyl analogs indicated that the introduction of a Me group in the 2-position is advantageous for antimycobacterial and antiprotozoal activity, and that an amino function may improve activity against several cancer cell lines.

Pure and Applied Chemistry published new progress about Antibacterial agents. 2382-10-7 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H4Cl2N4, Formula: C6H4Cl2N4.

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

Akutsu, Hiroshi; Ito, Mifuyu; Kawada, Masahiro; Nakashima, Kosuke; Hirashima, Shin-ichi; Miura, Tsuyoshi published the artcile< Organocatalytic asymmetric conjugate addition of substituted 5-benzylfurfurals to nitroalkenes based on stereocontrol of trienamine>, HPLC of Formula: 5153-70-8, the main research area is nitroalkene benzylfurfural organocatalyst enantioselective diastereoselective regioselective alkylation; furan derivative preparation.

Asym. ε-alkylation reaction of substituted 5-benzylfurfural derivatives to nitroalkenes by controlling the stereochem. of the trienamine intermediate resulted in corresponding ε-regioselective addition products, e.g., I, in high yields, diastereoselectivities, and enantioselectivities.

Tetrahedron Letters published new progress about Aldehydes Role: RCT (Reactant), RACT (Reactant or Reagent). 5153-70-8 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H6ClNO2, HPLC of Formula: 5153-70-8.

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

Chetty, Sarentha; Armstrong, Tom; Kharkwal, Shalu Sharma; Drewe, William C.; De Matteis, Cristina I.; Evangelopoulos, Dimitrios; Bhakta, Sanjib; Thomas, Neil R. published the artcile< New InhA inhibitors based on expanded triclosan and Di-triclosan analogues to develop a new treatment for tuberculosis>, COA of Formula: C7H7ClO2, the main research area is triclosan preparation InhA Inhibition mol docking SAR; InhA; Mycobacterium bovis BCG; Mycobacterium tuberculosis; isoniazid; molecular modelling; structure-based drug-design; triazole; triclosan; tuberculosis.

This work aimed to design new ‘direct’ InhA inhibitors that obviate the need for activation by KatG, circumventing pre-existing resistance. In silico mol. modeling was used as part of a rational structure-based drug-design approach involving inspection of protein crystal structures of InhA:inhibitor complexes, including the broad spectrum antibiotic triclosan (TCS). One crystal structure exhibited the unusual presence of two triclosan mols. within the Mycobacterium tuberculosis InhA binding site. This became the basis of a strategy for the synthesis of novel inhibitors. A series of new, flexible ligands were designed and synthesized, expanding on the triclosan structure. Low Min. Inhibitory Concentrations (MICs) were obtained for benzylphenyl compounds I [R = MeO, acetoxy, acetyl; R1 = MeO, methanesulfonyloxy; X = F, Cl, Br; Y =NH, O] and di-triclosan derivative II [R2 = MeO, R3 = Me], against Mycobacterium bovis BCG although these may also be inhibiting other enzymes. The ether linked di-triclosan derivative II [R2 = OH, R3 = 4-chloro-2-hydroxyphenyl] displayed excellent in-vitro isolated enzyme inhibition results comparable with triclosan, but at a higher MIC (125μg mL-1). These compounds offered good opportunities as leads for further optimization.

Pharmaceuticals published new progress about Drug design. 16766-30-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C7H7ClO2, COA of Formula: C7H7ClO2.

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

Ingle, D. B.; Shingare, M. S. published the artcile< Synthesis of disulfonamides>, Electric Literature of 42413-03-6, the main research area is bactericide disulfonate preparation; sulfonamide bactericide preparation; thiazolesulfonamide benzenesulfonyl; thiophenesulfonamide benzenesulfonyl; coumarin thiophenesulfonamide benzenesulfonyl; acridine thiophenesulfonamide benzenesulfonyl; quinoline thiophenesulfonamide benzenesulfonyl.

RSO2NHSO2R1 (I; R = Ph, Cl-, Br-, Me-, NO2-, CO2H-, AcNH-substituted Ph; R1 = Ph, Cl-, Br-, NO2-, MeO-, AcNH-substituted Ph, 2-thienyl, dimethylthiazolyl, quinolyl, acetamidocoumarinyl) were prepared by amidation of R1SO2Cl with RSO2NH2. I were inactive against S. aureus, S. typhi and V. comma at 200 μg/mL.

Journal of the Indian Chemical Society published new progress about 42413-03-6. 42413-03-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C7H6Cl2O2S, Electric Literature of 42413-03-6.

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

Mete, Antonio; Bowers, Keith; Chevalier, Eric; Donald, David K.; Edwards, Helen; Escott, Katherine J.; Ford, Rhonan; Grime, Ken; Millichip, Ian; Teobald, Barry; Russell, Vince published the artcile< The discovery of AZD9164, a novel muscarinic M3 antagonist>, Application of C8H8BrCl, the main research area is muscarinic M3 antagonist preparation AZD9164 COPD.

The optimization of a new series of muscarinic M3 antagonists is described, leading to the identification of AZD9164 which was progressed into the clinic for evaluation of its potential as a treatment for COPD.

Bioorganic & Medicinal Chemistry Letters published new progress about Chronic obstructive pulmonary disease. 16799-05-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H8BrCl, Application of C8H8BrCl.

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

Lei, Tianmeng; Wang, Yefei; Zhang, Heng; Cao, Jie; Xiao, Chuanmin; Ding, Mingchen; Chen, Wuhua; Chen, Mifa; Zhang, Zhenyu published the artcile< Preparation and performance evaluation of a branched functional polymer for heavy oil recovery>, COA of Formula: C9H7ClO, the main research area is functional polymer heavy oil viscosity reduction synergistic effect.

To solve the problem of chromatog. separation encountered in surfactant-polymer composite systems, a branched functional polymer (PEM) was prepared from acrylamide, acrylic acid, polyethyleneimine, and a newly synthesized functional monomer (XN) to realize high efficient displacement of heavy oil in oil reservoir conditions. Proton NMR (1HNMR) anal., elemental anal., and Fourier-transform IR spectroscopy verified the synthesis of PEM. The thickening performance, salt resistance, interfacial activity, ability of heavy oil viscosity reduction by emulsification, and core-flooding performance of PEM were systematically studied, with linear functional polymer PXM containing XN and conventional polymer HPAM as the control group. Under the synergistic effect of functional monomer XN and the branched structure, PEM demonstrated better thickening performance and more ideal heavy oil viscosity reduction compared with those of PXM and HPAM. The branched structure of PEM enhanced the interaction between mols. and the strength of the spatial network structure; notably, the thickening performance of PEM improved by 34.6% and 141.7%, and the salt resistance performance improved by 31.5% and 89.4%, compared with those of PXM and HPAM, resp. Furthermore, PEM formed a relatively tight interfacial adsorption layer at the oil-water interface, leading to the reduction of interfacial tension. The heavy oil viscosity reduction rate of PEM (87.0%) was higher than that of PXM (79.5%). The emulsion formed was more stable than PXM, and the oil-water separation rate was slower. Owing to the better heavy oil viscosity reduction effect of PEM, the recovery factor of PEM (21.4%) was higher than that of PXM (17.2%) under the same polymer viscosity condition. These findings indicate that PEM and its functional mechanism are suitable for the enhancement of heavy oil recovery.

Journal of Molecular Liquids published new progress about Dehydration process. 17082-09-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C9H7ClO, COA of Formula: C9H7ClO.

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

Ma, Yu-Hong; He, Xiao-Yu; Wang, Long; Yang, Qing-Qing published the artcile< PPh3-Triggered Tandem Synthesis of 2,3-Disubstituted Benzofuran Derivatives from o-Quinone Methides with Acyl Chlorides>, SDS of cas: 17082-09-6, the main research area is benzofuran preparation; quinone methide acyl chloride phospha Michael acylation intramol Wittig.

A PPh3-triggered tandem strategy for the efficient synthesis of valuable 2,3-disubstituted benzofuran derivatives in generally good to high yields from aryl or alkyl acyl chlorides and o-quinone methides has been developed. This method features mild reaction conditions, simple operation, and a broad substrate scope.

Journal of Organic Chemistry published new progress about Acid chlorides Role: RCT (Reactant), RACT (Reactant or Reagent). 17082-09-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C9H7ClO, SDS of cas: 17082-09-6.

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

Blaser, Adrian; Palmer, Brian D.; Sutherland, Hamish S.; Kmentova, Iveta; Franzblau, Scott G.; Wan, Baojie; Wang, Yuehong; Ma, Zhenkun; Thompson, Andrew M.; Denny, William A. published the artcile< Structure-Activity Relationships for Amide-, Carbamate-, And Urea-Linked Analogues of the Tuberculosis Drug (6S)-2-Nitro-6-{[4-(trifluoromethoxy)benzyl]oxy}-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PA-824)>, Name: 2-(Trifluoromethoxy)benzoyl chloride, the main research area is structure activity relationship Mycobacterium tuberculosis infection drug imidazooxazine preparation; PA 824 analog preparation SAR tuberculosis infection drug.

Analogs of clin. tuberculosis drug (6S)-2-nitro-6-{[4-(trifluoromethoxy)benzyl]oxy}-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PA-824, I), in which the OCH2 linkage was replaced with amide, carbamate, and urea functionality, were investigated as an alternative approach to address oxidative metabolism, reduce lipophilicity, and improve aqueous solubility Several soluble monoaryl examples displayed moderately improved (∼2- to 4-fold) potencies against replicating Mycobacterium tuberculosis but were generally inferior inhibitors under anaerobic (nonreplicating) conditions. More lipophilic biaryl derivatives mostly displayed similar or reduced potencies to these in contrast to the parent biaryl series. The leading biaryl carbamate demonstrated exceptional metabolic stability and a 5-fold better efficacy than the parent drug in a mouse model of acute M. tuberculosis infection but was poorly soluble Bioisosteric replacement of this biaryl moiety by arylpiperazine resulted in a soluble, orally bioavailable carbamate analog providing identical activity in the acute model, comparable efficacy to OPC-67683 in a chronic infection model, favorable pharmacokinetic profiles across several species, and enhanced safety.

Journal of Medicinal Chemistry published new progress about Homo sapiens. 162046-61-9 belongs to class chlorides-buliding-blocks, and the molecular formula is C8H4ClF3O2, Name: 2-(Trifluoromethoxy)benzoyl chloride.

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