Tag: M.W=100-150

Guo, Bin; Li, Hong-Xi; Zha, Cheng-Hao; Young, David James; Li, Hai-Yan; Lang, Jian-Ping published the artcile< Visible-Light-Enhanced Suzuki-Miyaura Reactions of Aryl Chlorides in Water with Pd NPs Supported on a Conjugated Nanoporous Polycarbazole>, COA of Formula: C6H3ClF2, the main research area is biaryl preparation; boronic acid aryl halide Suzuki Miyaura coupling palladium nanocatalyst; Suzuki-Miyaura; aryl chloride; photocatalyst; polycarbazole; visible light.

In this work, palladium nanoparticles (Pd NPs) were grown on a conjugated nanoporous polycarbazole (CNP), named Pd/CNP. The hybrid material Pd/CNP could catalyze the Suzuki-Miyaura cross-coupling reactions of aryl chlorides RCl (R = 4-cyanophenyl, quinolin-2-yl, 1-benzothiophen-3-yl, etc.) with arylboronic acids R1B(OH)2 (R1 = Ph, 4-tert-butylphenyl, 1-benzothiophen-2-yl, etc.) in water under blue LED irradiation at room temperature with high efficiency. This protocol exhibited good functional group tolerance and the catalyst could be recycled without significant loss of its catalytic activity. CNP not only provided photogenerated electrons to enrich the electron d. of the Pd NPs but also generated holes for the activation of arylboronic acids.

ChemSusChem published new progress about Aryl halides Role: RCT (Reactant), RACT (Reactant or Reagent). 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, COA of Formula: C6H3ClF2.

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

Salmeia, Khalifah A.; Hodali, Hamdallah A. published the artcile< Palladium complexes with some phosphorus-sulfur ligands>, COA of Formula: C6H7ClS, the main research area is phosphinoalkylthiophene preparation complexation palladium; thiomethylphenylphosphine preparation complexation palladium; palladium phosphinoalkylthiophene thiomethylphenylphosphine complex preparation.

The P-S asym. ligands 2-(2-diphenylphosphinoethyl)thiophene (P-S2), 2-(3-diphenylphosphinopropyl)thiophene (P-S3), and [2-[(methylthio)methyl]phenyl]diphenylphosphine (P-SM) were synthesized and characterized by IR, 1H-NMR, and 13C-NMR spectroscopy. Reaction of P-S2, P-S3 or P-SM with equimolar amount of [Pd(PhCN)2Cl2] gave [Pd(P-S2)Cl2], [Pd(P-SM)Cl2] and [Pd(P-S3)(μ-Cl)Cl]2, resp. However, reaction of P-S2 with [Pd(PhCN)2Cl2] in a molar ratio of 2:1 afforded [Pd(P-S2)2Cl2]. The above complexes were characterized by microelemental anal., IR, 1H-NMR and 13C-NMR.

Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry published new progress about 19995-38-1. 19995-38-1 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H7ClS, COA of Formula: C6H7ClS.

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

Irving, Charles D.; Floreancig, Jack T.; Laulhe, Sebastien published the artcile< Amide Synthesis through the In Situ Generation of Chloro- and Imido-Phosphonium Salts>, Application In Synthesis of 128-09-6, the main research area is amide synthesis in situ generation chlorophosphonium imidophosphonium salt.

We describe a methodol. for the amidation of carboxylic acids by generating phosphonium salts in situ from N-chlorophthalimide and triphenylphosphine. Aliphatic, benzylic, and aromatic carboxylic acids can be transformed into their amide counter parts using primary and secondary amines. This functional group interconversion is achieved at room temperature in good to excellent yields. Mechanistic work shows the in situ formation of chloro- and imido-phosphonium salts that react as activating agents for carboxylic acids and generate an acyloxy-phosphonium species.

ACS Omega published new progress about Aliphatic acids Role: RCT (Reactant), RACT (Reactant or Reagent). 128-09-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C4H4ClNO2, Application In Synthesis of 128-09-6.

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

Graves, Alan P.; Shivakumar, Devleena M.; Boyce, Sarah E.; Jacobson, Matthew P.; Case, David A.; Shoichet, Brian K. published the artcile< Rescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental Testing>, Category: chlorides-buliding-blocks, the main research area is protein ligand docking mol mechanics generalized Born surface area; virtual screening rescoring ligand crystal structure protein conformation.

Mol. docking computationally screens thousands to millions of organic mols. against protein structures, looking for those with complementary fits. Many approximations are made, often resulting in low “”hit rates.””. A strategy to overcome these approximations is to rescore top-ranked docked mols. using a better but slower method. One such is afforded by mol. mechanics-generalized Born surface area (MM-GBSA) techniques. These more phys. realistic methods have improved models for solvation and electrostatic interactions and conformational change compared to most docking programs. To investigate MM-GBSA rescoring, the authors reranked docking hit lists in three small buried sites: a hydrophobic cavity that binds apolar ligands, a slightly polar cavity that binds aryl and hydrogen-bonding ligands, and an anionic cavity that binds cationic ligands. These sites are simple; consequently, incorrect predictions can be attributed to particular errors in the method, and many likely ligands may actually be tested. In retrospective calculations, MM-GBSA techniques with binding-site minimization better distinguished the known ligands for each cavity from the known decoys compared to the docking calculation alone. This encouraged us to test rescoring prospectively on mols. that ranked poorly by docking but that ranked well when rescored by MM-GBSA. A total of 33 mols. highly ranked by MM-GBSA for the three cavities were tested exptl. Of these, 23 were observed to bind-these are docking false negatives rescued by rescoring. The 10 remaining mols. are true negatives by docking and false positives by MM-GBSA. X-ray crystal structures were determined for 21 of these 23 mols. In many cases, the geometry prediction by MM-GBSA improved the initial docking pose and more closely resembled the crystallog. result; yet in several cases, the rescored geometry failed to capture large conformational changes in the protein. Intriguingly, rescoring not only rescued docking false positives, but also introduced several new false positives into the top-ranking mols. The authors consider the origins of the successes and failures in MM-GBSA rescoring in these model cavity sites and the prospects for rescoring in biol. relevant targets.

Journal of Molecular Biology published new progress about Algorithm. 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Category: chlorides-buliding-blocks.

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

El Hage, Krystel; Piquemal, Jean-Philip; Hobaika, Zeina; Maroun, Richard G.; Gresh, Nohad published the artcile< Could the ""Janus-like"" properties of the halobenzene CX bond (X=Cl, Br) be leveraged to enhance molecular recognition?>, Application of C6H3ClF2, the main research area is chlorobenzene bromobenzene bond mol recognition; anticooperativity; cooperativity; electron-donating substituents; electron-withdrawing substituents; halobenzyl ring; protein-ligand interactions; quantum chemistry; rational drug design; sigma-hole.

The CX bond in halobenzenes (X = Cl, Br) exhibits a dual character, being electron-deficient along the CX direction, and electron-rich on its flanks. We sought to amplify both features by resorting to electron-withdrawing and electron-donating substituents, resp. This was done by quantum chem. (QC) computations in the recognition sites of three protein targets: farnesyl transferase, coagulation factor Xa, and the HIV-1 integrase. In this context, some substituents, notably fluorine, CF3, and NHCH3, afforded significant overall gains in the binding energies as compared to the parent halobenzene, in the 2-5 kcal/mol range. In fact, we found that some di- and up to tetra-substitutions enabled even larger gains than those they contribute sep. owing to many-body effects. Moreover, desolvation was also found to be a key contributor to the energy balances. As a consequence, some particular substituents, contributing to reduce the halobenzene dipole moment, accordingly reduced solvation: this factor acted in synergy with their enhancement of the intermol. interaction energies along and around the CX bond. We could thus leverage the “”Janus-like”” properties of such a bond and the fact that it can be tuned and possibly amplified by well-chosen substituents. We propose a simple yet rigorous computational strategy resorting to QC to prescreen novel substituted halobenzenes. The QC results on the recognition sites then set benchmarks to validate polarizable mol. mechanics/dynamics approaches used to handle the entirety of the inhibitor-protein complex. © 2014 Wiley Periodicals, Inc.

Journal of Computational Chemistry published new progress about Aryl bromides Role: PEP (Physical, Engineering or Chemical Process), PRP (Properties), PROC (Process). 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Application of C6H3ClF2.

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

Amani, Javad; Molander, Gary A. published the artcile< Toward Efficient Nucleophilic Azaborine Building Blocks for the Synthesis of B-N Naphthyl (Hetero)arylmethane Isosteres>, Name: 1-Chloro-3,5-difluorobenzene, the main research area is aryl chloride coupling fluoroboratomethylborazaronaphthalene preparation arylmethylborazaronaphthalene arylmethylbenzazaborine.

To develop a method for the synthesis of a class of azaborines, K 2-(trifluoroboratomethyl)-2,1-borazaronaphthalenes were synthesized to serve as nucleophilic building blocks. In Pd-catalyzed cross-coupling reactions with (hetero)aryl chlorides they serve to produce a variety of pseudobenzylic (hetero)aryl substituted azaborines. K 2-(trifluoroboratomethyl)-2,1-borazaronaphthalenes are crystalline solids that are more stable than 2-(chloromethyl)-2,1-borazaronaphthalenes and have a broader substrate scope in cross-coupling reactions compared to their pseudobenzylic chloride counterparts.

Organic Letters published new progress about Aryl chlorides Role: RCT (Reactant), RACT (Reactant or Reagent). 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Name: 1-Chloro-3,5-difluorobenzene.

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

Hirose, Yuuka; Yamazaki, Mirai; Nogata, Misa; Nakamura, Akira; Maegawa, Tomohiro published the artcile< Aromatic Halogenation Using N-Halosuccinimide and PhSSiMe3 or PhSSPh>, Synthetic Route of 128-09-6, the main research area is arene aromatic halogenation halosuccinimide; haloarene preparation aromatic halogenation halosuccinimide.

We developed a mild aromatic halogenation reaction using a combination of N-halosuccinimide and PhSSiMe3 or PhSSPh. Less reactive aromatic compounds, such as Me 4-methoxybenzoate, were brominated with PhSSiMe3 or PhSSPh and N-bromosuccinimide in high yields. No reaction was observed in the absence of PhSSiMe3 or PhSSPh. This method is also applicable to chlorination reactions using N-chlorosuccinimide and PhSSPh.

Journal of Organic Chemistry published new progress about Anisoles Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 128-09-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C4H4ClNO2, Synthetic Route of 128-09-6.

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

Li, Liang; Yang, Dongfeng; Zhao, Zhongrui; Song, Yongkang; Zhao, Lei; Liu, Rui; Liu, Guohua published the artcile< Boron tetrafluoride anion bonding dual active species within a large-pore mesoporous silica for two-step successive organic transformaion to prepare optically pure amino alcohols>, Category: chlorides-buliding-blocks, the main research area is boron tetrafluoride mesoporous silica amino alc organic transformaion preparation; anion bonding; asymmetric catalysis; heterogeneous catalyst; silica; tandem reaction.

Development of a simple and easy handing process for preparation of multifunctional heterogenous catalysts and exploration of their applications in sequential organic transformation are of great significance in heterogeneous asym. catalysis. Herein, through the utilization of a BF4- anion-bonding strategy, we anchor conveniently both organic bases and chiral ruthenium complex into the nanopores of Me-FDU-12, fabricating a Lewis base/Ru bifunctional heterogeneous catalyst. As we envisaged, cyclic amine as a Lewis base promotes an intermol. aza-Michael addition between enones and arylamines, affording γ-secondary amino ketones featuring with aryl motif, whereas ruthenium/diamine species as catalytic promoter boosts an asym. transfer hydrogenation of γ-secondary amino ketones to γ-secondary amino alcs. As expected, both enhance synergistically the aza-Michael addition/asym. transfer hydrogenation one-pot enantioselective organic transformation, producing chiral γ-secondary amino alcs. with up to 98% enantioselectivity. Unique features, such as operationally simple one-step synthesis of heterogeneous catalyst, homo-like catalytic environment as well as green sustainable process make this heterogeneous catalyst an attracting in a practical preparation of optically pure pharmaceutical intermediates of antidepressants.

Frontiers in Chemistry (Lausanne, Switzerland) published new progress about Aza-Michael reaction catalysts. 29027-20-1 belongs to class chlorides-buliding-blocks, and the molecular formula is C7H8ClN, Category: chlorides-buliding-blocks.

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

Zhuang, Xiaohui; Shi, Xiayue; Zhu, Rui; Sun, Bin; Su, WeiKe; Jin, Can published the artcile< Photocatalytic intramolecular radical cyclization involved synergistic SET and HAT: synthesis of 3,3-difluoro-γ-lactams>, Synthetic Route of 29027-20-1, the main research area is difluoro lactam preparation regioselective; allyl propargyl bromo difluoro arylacetamide photocatalytic intramol radical cyclization.

A mild and metal-free protocol for visible-light induced intramol. radical cyclization of N-allyl(propargyl)-2-bromo-2,2-difluoro-N-arylacetamide was developed. This strategy showed excellent regioselectivity and simple operation to synthesize 4-substituted 3,3-difluoro-γ-lactams I [R1 = Ph, 4-FC6H4, 3,5-di-MeC6H3, etc.; R2 = H, Me; R3 = H, Me, CO2Me, etc.; R4 = H, 4-MeOC6H4; X = (CHR4)n; n = 1, 2] and II [R4 = H, Me, Et] with a broad substrate scope. Moreover, mechanistic studies revealed that this transformation proceeded through a cascade radical-type cyclization and hydrogen atom transfer process with PMDETA as a hydrogen-atom donor.

Organic Chemistry Frontiers published new progress about Amides Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation) (allyl). 29027-20-1 belongs to class chlorides-buliding-blocks, and the molecular formula is C7H8ClN, Synthetic Route of 29027-20-1.

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

Chevreuil, Francis; Landreau, Anne; Seraphin, Denis; Larcher, Gerald; Bouchara, Jean-Philippe; Richomme, Pascal published the artcile< Synthesis and antifungal activity of new thienyl and aryl conazoles>, HPLC of Formula: 19995-38-1, the main research area is fungicide synthesis thienyl aryl conazole Candida Apergillus resistance.

Recent studies reported that a first generation azole (tioconazole) was active against Candida glabrata petite mutants, a fluconazole- and voriconazole- resistant strain of fungi characterized as most azole resistant yeast by an overexpression of the efflux pumps. Therefore, monosubstituted 1-[2-(2,4-dichlorophenyl)ethyl]-1H-imidazoles differing from tioconazole by the nature of the linker and of the aromatic ring in their side-chain were synthesized and evaluated against the mutant and the wild-type strain of C. glabrata. New 2-aryl-1-azolyl-3-thienylbutan-2-ols were then designed and synthesized, and their antifungal activity was evaluated against both strains of C. glabrata and two other major human pathogenic fungi, C. albicans and Aspergillus fumigatus. These new compounds exhibited a broad spectrum activity, as well as good efficiency against the petite mutant, suggesting that they may overcome the increased expression of the efflux pumps usually observed in clin. yeast isolates resistant to current azoles.

Journal of Enzyme Inhibition and Medicinal Chemistry published new progress about Aspergillus fumigatus. 19995-38-1 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H7ClS, HPLC of Formula: 19995-38-1.

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