Month: October 2022

Leng, Haijun; Zhao, Qian; Mao, Qing; Liu, Shuaijiang; Luo, Menglan; Qin, Rui; Huang, Wei; Zhan, Gu published the artcile< NHC-catalysed retro-aldol/aldol cascade reaction enabling solvent-controlled stereodivergent synthesis of spirooxindoles>, Recommanded Product: 3-(4-Bromophenyl)acrylaldehyde, the main research area is spirocyclopentaneoxindole preparation diastereo enantioselective solvent controlled stereodivergent NHC catalyst; oxindole unsaturated aldehyde Michael retro aldol tandem reaction.

An N-heterocyclic carbene (NHC)-catalyzed retro-aldol/aldol cascade reaction of spirooxindole-based β-hydroxyaldehydes has been developed. The ring opening-closure process enables the diastereodivergent synthesis of spirocyclopentaneoxindole products I (R’ = Bn, allyl; R1 = H, 5-Me, 6-Br, etc.; R2 = C6H5, 4-MeC6H4, 4-FC6H4; R3 = C6H5, 4-MeC6H4, 3-FC6H4, etc.) and II with four consecutive stereocenters by simply changing the reaction solvents (THF or DCE). The Michael/aldol/retro-aldol/aldol sequential protocol allows the diastereodivergent synthesis of spirocyclopentaneoxindoles from 3-substituted oxindoles and α,β-unsaturated aldehydes under the relay catalysis of a chiral secondary amine and an NHC catalyst. Moreover, four stereoisomers of the product can be selectively provided by using different combinations of a chiral secondary amine and a solvent.

Chinese Chemical Letters published new progress about Aldol condensation. 3893-18-3 belongs to class bromides-buliding-blocks, and the molecular formula is C9H7BrO, Recommanded Product: 3-(4-Bromophenyl)acrylaldehyde.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Takeda, Mitsumi; Maejima, Saki; Yamaguchi, Eiji; Itoh, Akichika published the artcile< Iodine-mediated direct α-amination of dimethyl methylmalonate using non-protected amines>, SDS of cas: 3959-07-7, the main research area is dimethyl methylmalonate amine iodine regioselective amination; alkylamino dimethyl methylmalonate preparation.

In this study, direct C-N bond formation was achieved via the reaction of a di-Me methylmalonate with various amines in the presence of mol. iodine to produce α-aminocarbonyl compounds This versatile methodol. of the α-amination of a carbonyl-containing compound involves the in situ iodination of the di-Me methylmalonate, thus promoting the formation of its enolate isomer, which then facilitates its nucleophilic substitution reaction with an amine. This strategy is highly practical and can be used in industry due to its requirement of only readily available reagents without any pre-preparation of the amines and other substrates.

Tetrahedron Letters published new progress about Amination, regioselective. 3959-07-7 belongs to class bromides-buliding-blocks, and the molecular formula is C7H8BrN, SDS of cas: 3959-07-7.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Ramavath, Vijayalakshmi; Rupanawar, Bapurao D.; More, Satish G.; Bansode, Ajay H.; Suryavanshi, Gurunath published the artcile< Hypervalent iodine(III) induced oxidative olefination of benzylamines using Wittig reagents>, Formula: C7H8BrN, the main research area is alkyl aryl propenoate diastereoselective preparation; amine Wittig reagent oxidative olefination iodine induced.

Hypervalent iodine(III) induced oxidative olefination of primary and secondary benzylamines using 2C-Wittig reagents, which provides easy access to α,β-unsaturated esters I [R = Me, Et, Ph, etc.; R1 = Ph, 4-MeC6H4, 3,4,5-tri-MeOC6H2, etc.] was developed. Mild reaction conditions, good to excellent yields with high (E) selectivity, and a broad substrate scope were the key features of this reaction. Gram-scale synthesis of α,β-unsaturated esters I was successfully carried out.

New Journal of Chemistry published new progress about Amines Role: RCT (Reactant), RACT (Reactant or Reagent). 3959-07-7 belongs to class bromides-buliding-blocks, and the molecular formula is C7H8BrN, Formula: C7H8BrN.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Wen, Daheng; Zheng, Qingshu; Wang, Chaoyu; Tu, Tao published the artcile< Rare-Earth-Catalyzed Transsulfinamidation of Sulfinamides with Amines>, Product Details of C7H8BrN, the main research area is rare earth catalyzed transsulfinamidation sulfinamide amine; secondary tertiary sulfinamide preparation.

A rare-earth-catalyzed transsulfinamidation of primary sulfinamides with alkyl, aryl, and heterocyclic amines for the synthesis of diverse secondary and tertiary sulfinamides has been realized. Unlike transition metal-catalyzed cross-coupling approaches restricted to non-com. available disubstituted O-benzoyl hydroxylamines, this newly developed protocol is suitable for diverse readily available primary and secondary amines without any modifications. Excellent catalytic activity and selectivity are achieved with Eu(OTf)3 under mild reaction conditions, which extends the applicability of rare-earth catalysis.

Organic Letters published new progress about Amines Role: RCT (Reactant), RACT (Reactant or Reagent). 3959-07-7 belongs to class bromides-buliding-blocks, and the molecular formula is C7H8BrN, Product Details of C7H8BrN.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Li, Chengbin; Li, He; Li, Chunzhi; Ren, Xiaomin; Yang, Qihua published the artcile< One-pot synthesis of mesosilica/nano covalent organic polymer composites and their synergistic effect in photocatalysis>, Synthetic Route of 20099-90-5, the main research area is mesosilica organic polymer composite photocatalysis synergistic effect.

Organic-inorganic hybrid materials provide a desirable platform for the development of novel functional materials. Here, we report the one-pot synthesis of mesoporous hybrid nanospheres by the in-situ sol-gel condensation of tetraethoxysilane around surfactant micelle-confined nano covalent organic polymer (nanoCOP) colloids. The hybrid nanospheres containing nanoCOPs uniformly distributed in the mesosilica network, inherited the visible light responsive properties of the nanoCOPs. The turnover frequency of the hybrid nanospheres is almost 12 times that of its corresponding bulk COP counterpart for the photocatalytic reductive dehalogenation of α-bromoacetophenone, which is attributed to activation of the Hantzsch ester reductant by the hydroxyl group. The existence of a volcano relationship between the activity and nanoCOP/mesosilica ratio confirmed the synergistic effect between nanoCOP and mesosilica. Our preliminary results suggest that hybridization of semiconductors and reactant-activating materials is an efficient strategy for enhancing the activity of a catalyst for photocatalysis.

Chinese Journal of Catalysis published new progress about Colloids. 20099-90-5 belongs to class bromides-buliding-blocks, and the molecular formula is C9H7BrO3, Synthetic Route of 20099-90-5.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Lutter, Ferdinand H.; Grokenberger, Lucie; Hofmayer, Maximilian S.; Knochel, Paul published the artcile< Cobalt-catalyzed acylation-reactions of (hetero)arylzinc pivalates with thiopyridyl ester derivatives>, Category: bromides-buliding-blocks, the main research area is thiopyridyl ester hetero arylzinc pivalate acylation catalyst; aryl ketone preparation.

A cobalt-catalyzed acylation reaction of various primary, secondary and tertiary alkyl, benzyl and (hetero)aryl S-pyridyl thioesters with (hetero)arylzinc pivalates was reported. The thioesters were prepared directly from the corresponding carboxylic acids under mild conditions, thus tolerating sensitive functional groups. Acylations of α-chiral S-pyridyl esters proceeded with very high stereoretention leaded to optically enriched α-chiral ketones.

Chemical Science published new progress about Acylation. 401-78-5 belongs to class bromides-buliding-blocks, and the molecular formula is C7H4BrF3, Category: bromides-buliding-blocks.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Blass, Benjamin E.; Chen, Peng-Jen; Taylor, Michelle; Griffin, Suzy A.; Gordon, John C.; Luedtke, Robert R. published the artcile< Synthesis and evaluation of cyclic diamino benzamide based D3 receptor ligands>, Product Details of C7H4BrF3, the main research area is cyclic diamino benzamide preparation D3 receptor pharmacokinetics.

Dopamine is a key neurotransmitter whose impact on pharmacol. processes is mediated by a family of dopamine receptors designated D1, D2, D3, D4 and D5. Various diseases and conditions such as schizophrenia, drug abuse, depression, restless leg syndrome, Parkinson′s disease (PD), and inflammatory diseases have been linked to aberrant D3 activity. Herein, we report a series of novel D3 ligands with improved solubility over our previous lead compound, MC25-41 (2).

Medicinal Chemistry Research published new progress about Brain. 401-78-5 belongs to class bromides-buliding-blocks, and the molecular formula is C7H4BrF3, Product Details of C7H4BrF3.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Hylsova, Michaela; Carbain, Benoit; Fanfrlik, Jindrich; Musilova, Lenka; Haldar, Susanta; Kopruluoglu, Cemal; Ajani, Haresh; Brahmkshatriya, Pathik S.; Jorda, Radek; Krystof, Vladimir; Hobza, Pavel; Echalier, Aude; Paruch, Kamil; Lepsik, Martin published the artcile< Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines>, COA of Formula: C7H4BrNO4, the main research area is pyrazolo pyrimidine derivative preparation CDK2 inhibitor structure solvent; ATP-competitive type I inhibitors; Cyclin-dependent kinase 2; Molecular dynamics; Protein-ligand binding; Pyrazolo[1,5-a]pyrimidine; Quantum mechanical scoring; Water thermodynamics; X-ray crystal structure.

We present comprehensive testing of solvent representation in quantum mechanics (QM)-based scoring of protein-ligand affinities. To this aim, we prepared 21 new inhibitors of cyclin-dependent kinase 2 (CDK2) with the pyrazolo[1,5-a]pyrimidine core, whose activities spanned three orders of magnitude. The crystal structure of a potent inhibitor bound to the active CDK2/cyclin A complex revealed that the biphenyl substituent at position 5 of the pyrazolo[1,5-a]pyrimidine scaffold was located in a previously unexplored pocket and that six water mols. resided in the active site. Using mol. dynamics, protein-ligand interactions and active-site water H-bond networks as well as thermodn. were probed. Thereafter, all the inhibitors were scored by the QM approach utilizing the COSMO implicit solvent model. Such a standard treatment failed to produce a correlation with the experiment (R2 = 0.49). However, the addition of the active-site waters resulted in significant improvement (R2 = 0.68). The activities of the compounds could thus be interpreted by taking into account their specific noncovalent interactions with CDK2 and the active-site waters. In summary, using a combination of several exptl. and theor. approaches we demonstrate that the inclusion of explicit solvent effects enhance QM/COSMO scoring to produce a reliable structure-activity relationship with phys. insights. More generally, this approach is envisioned to contribute to increased accuracy of the computational design of novel inhibitors.

European Journal of Medicinal Chemistry published new progress about Crystal structure. 16426-64-5 belongs to class bromides-buliding-blocks, and the molecular formula is C7H4BrNO4, COA of Formula: C7H4BrNO4.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Amrutkar, Rakesh Devidas; Ranawat, Mahendra Sing published the artcile< Microwave Assisted Synthesis and Molecular Docking Studies of Some 4- (3H)-quinazolinone Derivatives as Inhibitors of Human Gamma- Aminobutyric Acid Receptor, the GABA (A)R-BETA3 Homopentamer>, Related Products of 20776-50-5, the main research area is quinazolinone green chem mol docking GABA inhibitor; Anthranilic acid; GABA-A receptor; NMR.; anticonvulsant activities; green chemistry; quinazolin-4-(3H) one.

The Microwave irradiation for the synthesis of the quinazolinone compounds I [R = H, Br; R1 = NH2, 4-H3CC6H4, 4-O2NC6H4, etc.] offers a reduction in reaction time, operation simplicity, cleaner reaction, easy work-up and improved yields. The procedure clearly highlights the advantages of green chem. The data reported in this article may be helpful for the medicinal chemists who are working in this area. The protein-ligand interaction plays a significant role in structural based drug designing. In the present work, the ligand, 2, 3-disubstituted quinazolinone docked with the proteins that are used as the target for GABA-A receptor.

Medicinal Chemistry (Sharjah, United Arab Emirates) published new progress about Amines Role: RCT (Reactant), RACT (Reactant or Reagent). 20776-50-5 belongs to class bromides-buliding-blocks, and the molecular formula is C7H6BrNO2, Related Products of 20776-50-5.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Bricelj, Alesa; Dora Ng, Yuen Lam; Ferber, Dominic; Kuchta, Robert; Muller, Sina; Monschke, Marius; Wagner, Karl G.; Kronke, Jan; Sosic, Izidor; Gutschow, Michael; Steinebach, Christian published the artcile< Influence of Linker Attachment Points on the Stability and Neosubstrate Degradation of Cereblon Ligands>, Application of C8H3BrO3, the main research area is PROTAC CRBN stability neosubstrate cereblon linker degradation.

Proteolysis targeting chimeras (PROTACs) hijacking the cereblon (CRBN) E3 ubiquitin ligase have emerged as a novel paradigm in drug development. Herein we found that linker attachment points of CRBN ligands highly affect their aqueous stability and neosubstrate degradation features. This work provides a blueprint for the assembly of future heterodimeric CRBN-based degraders with tailored properties.

ACS Medicinal Chemistry Letters published new progress about Cereblons Role: BSU (Biological Study, Unclassified), BIOL (Biological Study). 82-73-5 belongs to class bromides-buliding-blocks, and the molecular formula is C8H3BrO3, Application of C8H3BrO3.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary