Tag: M.W=200-250

Burns, Michael J.; Thatcher, Robert J.; Taylor, Richard J. K.; Fairlamb, Ian J. S. published the artcile< Pd-catalysed regioselective C-H functionalisation of 2-pyrones>, Product Details of C7H4BrF3O, the main research area is regioselective palladium catalyzed heterocyclization pyrone reactant benzofuropyrone preparation; pyrone reactant palladium catalyzed intramol heterocyclization benzofuropyrone preparation.

A new synthetic methodol. for the catalytic C-H functionalization of 2-pyrones is described which proceeds regioselectively at the C3 position, mirroring the observed regioselectivity in 6π-electrocyclization/oxidative aromatization reactions of related compounds to give benzofuropyrones, e.g. I. Insight into the reaction mechanism is provided, with support for a neutral palladium(II) pathway. Cationic palladium(II) complexes possessing 2-pyrones are unstable and readily undergo PdII→P transfer at ambient temperature resulting in phosphonium salt formation (and Pd0Ln species).

Dalton Transactions published new progress about C-H bond (functionalization). 81107-97-3 belongs to class bromides-buliding-blocks, and the molecular formula is C7H4BrF3O, Product Details of C7H4BrF3O.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Chen, Lu; Tian, Jun; Zhan, Yizhou; Ren, Jun; Wang, Zhong-Wen published the artcile< Lewis Acid-Catalyzed Intramolecular [3+2] Cross-Cycloaddition of Donor-Acceptor Epoxides with Alkenes for Construction of Oxa-[n.2.1] Skeletons>, COA of Formula: C8H4BrNO, the main research area is oxa skeleton preparation; epoxide alkene cycloaddition.

The first LA-catalyzed [3+2] intramol. cross-cycloaddition of GDA-epoxides with carbon-carbon double bonds was developed for construction of bridged oxa-[n.2.1] skeletons I [R1 = H, 7-F, 7-Me, etc.; R2 = R3 = Me, OMe].

Chinese Journal of Chemistry published new progress about Alkenes Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 89003-95-2 belongs to class bromides-buliding-blocks, and the molecular formula is C8H4BrNO, COA of Formula: C8H4BrNO.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Li, Yiming; Wang, Yuhong; Yang, Tilong; Lin, Zhenyang; Jiang, Xuefeng published the artcile< Selenium-catalyzed intramolecular atom- and redox-economical transformation of o-nitrotoluenes into anthranilic acids>, Reference of 20776-50-5, the main research area is nitrotoluene selenium catalyst redox reaction mechanism; anthranilic acid preparation.

Herein, a straightforward strategy to transform abundant o-nitrotoluenes into biol. and pharmaceutically significant AAs without any extra reductants, oxidants and protecting groups was demonstrated. Various sensitive groups, such as halogens, sulfide, aldehyde, pyridines, quinolines, etc., can be tolerated in this transformation. A hundred-gram-scale operation was realized efficiently with almost quant. selenium recycling. Further mechanistic studies and DFT calculations disclosed the proposed atom-exchange processes and the key roles of the selenium species.

Green Chemistry published new progress about Aminobenzoic acids Role: SPN (Synthetic Preparation), PREP (Preparation). 20776-50-5 belongs to class bromides-buliding-blocks, and the molecular formula is C7H6BrNO2, Reference of 20776-50-5.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Zhao, Tian-Yuan; Xiao, Li-Jun; Zhou, Qi-Lin published the artcile< Nickel-Catalyzed Desymmetric Reductive Cyclization/Coupling of 1,6-Dienes: An Enantioselective Approach to Chiral Tertiary Alcohol>, Product Details of C8H6BrFO2, the main research area is chiral tertiary alc preparation enantioselective; diene desym reductive cyclization coupling nickel catalyst; 1,6-Dienes; Asymmetric Reductive Coupling; Desymmetric Catalysis; Nickel Catalysis; Tertiary Alcohols.

Authors have developed a nickel-catalyzed desym. reductive cyclization/coupling of 1,6-dienes. The reaction provides an efficient method for constructing a chiral tertiary alc. and a quaternary stereocenter by a single operation. The method has excellent diastereoselectivity and high enantioselectivity, a broad substrate scope, as well as good tolerance of functional groups. Preliminary mechanism studies show that alkyl nickel(I) species are involved in the reaction.

Angewandte Chemie, International Edition published new progress about Alkadienes Role: RCT (Reactant), RACT (Reactant or Reagent). 6942-39-8 belongs to class bromides-buliding-blocks, and the molecular formula is C8H6BrFO2, Product Details of C8H6BrFO2.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Friedrich, Karlheinz; Oester, Hans published the artcile< The preparation of aromatic polyhydroxy compounds and polyhydroxycarboxylic acids. VII. Bromo derivatives of 4-hydroxybenzoic acid>, Recommanded Product: 2-Bromo-4-nitrobenzoic acid, the main research area is .

Various methods for the preparation of 2,4-Br(HO)C6H3CO2H (I) and 2,3,5,4-Br3(HO)C6HCO2H (II) were investigated. A general method was described for oxidation of aliphatic side chains in the o-position to Br in the aromatic ring. 2,4-Br(O2N)C6H3Me (4 g.) and 50 cc. dilute HNO3 (1 volume HNO3, d. 1.5, and 2.5 volumes H2O) heated 3-4 hrs. with 1 drop Hg in a sealed tube at 130°, the mixture cooled, filtered, the residue dissolved in dilute aqueous NaOH, the solution filtered, and acidified gave 3.5 g. 2,4-Br(O2N)C6H3CO2H (III), needles, m. 162-4° (H2O). 2,6,4-Br2(O2N)C6H2Me (4 g.) oxidized similarly during 4 hrs. at 135-40° gave 1.5 g. 2,6,4-Br2(O2N)C6H2CO2H (IV), m. 195-8°. III (4 g.) in 50 cc. MeOH hydrogenated over Raney Ni yielded 40% 2,4-Br(H2N)C6H3CO2H (V), m. 198-200° (H2O). V (5 g.) in dilute H2SO4 diazotized, heated to boiling until the N evolution ceased, cooled, concentrated, and filtered yielded 2.8 g. I, m. 206-8° (H2O), dark yellow with FeCl3. I (4 g.) in 40 cc. AcOH and a small amount of Fe powder treated at 10° with 7 g. Br in 30 cc. AcOH with stirring, the mixture kept overnight, and filtered gave 3.6 g. II, m. 222-5° (aqueous EtOH). I with the appropriate amount of Br gave 60% 2,5,4-Br2(HO)C6H2CO2H, m. 218-20°. III and IV with CH2N2-Et2O gave 80% Me ester (VI) of III, m. 152°, and Me ester of IV, m. 82-4°, resp. VI (8 g.) in 150 cc. 10% HCl treated at 60-70° with 8 g. powd. Fe, the mixture heated to 90°, filtered hot, treated with a small amount of concentrated HCl, filtered, the residue in dilute EtOH treated with a few cc. 2N NaOH, heated to boiling, filtered, and cooled gave 4 g. Me ester (VII) of V, needles, m. 85-6°. VII (3 g.) diazotized and refluxed gave 2 g. Me ester of I, violet with aqueous FeCl3. I (3 g.) treated with CH2N2-Et2O, the resulting oil saponified with excess 40% KOH, and acidified with dilute HCl gave 2,4-Br(MeO)C6H3CO2H, needles, m. 196-7°. The following compounds were prepared by standard procedures: acetate of I, m. 153-4°; N-Ac derivative of VII, m. 52-3°; 2,6,4-Br2(O2N)-C6H2CO2H (VIII), m. 195-8°; 4-NH2 analog of VIII, m. 233-4°; Me ester of VIII, m. 142-5°; 4-OH analog of VIII, m. 218-20°.

Chemische Berichte published new progress about Acids. 16426-64-5 belongs to class bromides-buliding-blocks, and the molecular formula is C7H4BrNO4, Recommanded Product: 2-Bromo-4-nitrobenzoic acid.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Hu, Beibei; Liu, Tong-Xin; Zhang, Pengling; Liu, Qingfeng; Bi, Jingjing; Shi, Lei; Zhang, Zhiguo; Zhang, Guisheng published the artcile< N-Heterocyclic Carbene-Catalyzed α,β-Unsaturated Aldehydes Umpolung in Fullerene Chemistry: Construction of [60]Fullerene-Fused Cyclopentan-1-ones and Cyclohex-2-en-1-ones>, HPLC of Formula: 3893-18-3, the main research area is fullerene fused cyclopentanone cyclohexenone preparation unsaturated aldehyde umpolung cycloacylation; heterocyclic carbene catalyzed unsaturated aldehyde umpolung cycloacylation.

The first umpolung strategy for the cycloacylation of fullerene using a N-heterocyclic carbene organocatalyst is reported. The coupling of [60]fullerene with different structural α,β-unsaturated aldehydes efficiently furnishes interesting [60]fullerene-fused cyclopentan-1-ones or cyclohex-2-en-1-ones in good to excellent yields. This new reaction displays a wide substrate scope and excellent functional-group tolerance, and diverse substituents such as aryl, heteroaryl, alkenyl, alkyl, and ester can be installed by using the corresponding enals.

Organic Letters published new progress about Acylation (cyclo). 3893-18-3 belongs to class bromides-buliding-blocks, and the molecular formula is C9H7BrO, HPLC of Formula: 3893-18-3.

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

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

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

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