Tag: M.W=150-200

Bavan, Selvan published the artcileDiscovery of novel ligands for mouse olfactory receptor MOR42-3 using an in silico screening approach and in vitro validation, Name: 5-Methyl-2-phenylhex-2-enal, the main research area is Xenopus oocyte olfactory receptor heterologous odorant.

The ligands for many olfactory receptors remain largely unknown despite successful heterologous expression of these receptors. Understanding the mol. receptive range of olfactory receptors and deciphering the olfactory recognition code are hampered by the huge number of odorants and large number of olfactory receptors, as well as the complexity of their combinatorial coding. Here, we present an in silico screening approach to find addnl. ligands for a mouse olfactory receptor that allows improved definition of its mol. receptive range. A virtual library of 574 odorants was screened against a mouse olfactory receptor MOR42-3. We selected the top 20 candidate ligands using two different scoring functions. These 40 odorant candidate ligands were then tested in vitro using the Xenopus oocyte heterologous expression system and two-electrode voltage clamp electrophysiol. We exptl. confirmed 22 of these ligands. The candidate ligands were screened for both agonist and antagonist activity. In summary, we validated 19 agonists and 3 antagonists. Two of the newly identified antagonists were of low potency. Several previously known ligands (mono- and dic-arboxylic acids) are also confirmed in this study. However, some of the newly identified ligands were structurally dissimilar compounds with various functional groups belonging to aldehydes, phenyls, alkenes, esters and ethers. The high pos. predictive value of our in silico approach is promising. We believe that this approach can be used for initial deorphanization of olfactory receptors as well as for future comprehensive studies of mol. receptive range of olfactory receptors.

PLoS One published new progress about Dicarboxylic acids Role: PAC (Pharmacological Activity), PRP (Properties), THU (Therapeutic Use), BIOL (Biological Study), USES (Uses). 21834-92-4 belongs to class isoquinoline, name is 5-Methyl-2-phenylhex-2-enal, and the molecular formula is C13H16O, Name: 5-Methyl-2-phenylhex-2-enal.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Wu, Wen-Biao published the artcileConstructing tertiary alcohols with vicinal stereocenters: highly diastereo- and enantioselective cyanosilylation of α-branched acyclic ketones and their kinetic resolution, Name: 4-Methoxyphenylacetic acid, the main research area is tertiary alc preparation diastereoselective enantioselective; alpha branched acyclic ketone cyanosilylation.

Highly diastereo- and enantioselective C-C bond-forming reaction of racemic α-branched ketones to construct tertiary alcs. with adjacent stereocenters was reported. Accordingly, a highly stereoselective cyanosilylation of racemic ketones was developed using bifunctional cyanating reagent, Me2(CH2Cl)SiCN, giving Cα-tetrasubstituted silyl cyanohydrins with two vicinal stereocenters in up to >20:1 diastereomeric ratio (dr) and 90-98% enantiomeric excess (ee) values, which could underwent various diversification reactions by manipulating the chloromethyl group. A highly selective kinetic resolution of acyclic α-branched ketones was also developed that allowed facile access to acyclic α-alkyl, allyl, and propargyl ketones with good recovery and excellent ee values. The synthetic value of this protocol was further demonstrated by the formal synthesis of the anti-obesity agent, taranabant (MK-0364). The activation of Jacobsen’s privileged catalyst (salen)AlCl by a suitable phosphorane played a crucial role in the reaction. X-Ray crystallog. anal. of single crystals of phosphorane-(salen)AlCl complexes and theor. calculations helped to provide a working model. The present transformation opened a new path for the catalytic stereoselective synthesis of stereochem. complex tertiary alcs. featuring two stereocenters (adjacent or not) from racemic ketones.

CCS Chemistry published new progress about Carboxylic acids Role: RCT (Reactant), RACT (Reactant or Reagent). 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Name: 4-Methoxyphenylacetic acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Borges, Igor D. published the artcileSynthesis and molecular modeling study of two bromo-dimethoxybenzaldehydes, Application of 2,3-Dimethoxybenzaldehyde, the main research area is bromo dimethoxybenzaldehyde preparation mol modeling.

This work describes the synthesis, mol. structure, and packaging of the compounds 6-bromo-2,3-dimethoxybenzaldehyde (6-BRB) and 5-bromo-2,3-dimethoxybenzaldehyde (5 BRB). Characterization in the solid-state was carried out by X-ray diffraction, and the anal. of the interactions was described by the Hirshfeld surface, which helps in understanding the effect of replacing the bromine position in the aromatic ring. Both compounds (6-BRB and 5-BRB) crystallized in the space group P21/c and are stabilized with C-HO interactions, but only the 6-BRB has a halogen-type interaction. Theor. calculations, carried out by the d. functional theory at the CAM-B3LYP/6-311++G(d,p) level of theory in gas phase, provided information on their electronic properties. The geometric properties were compared to exptl. data, and the analyses of the frontier MOs and the mol. electrostatic potential (MEP) maps were obtained to predict the phys.-chem. properties. The supramol. arrangements were analyzed throughout complexation interactions and corrected by counterpoise method. Hyperconjugation energies were employed to examine the stability of the intermol. interactions of the compounds The interaction intensities were determined through the topol. parameters obtained through the quantum theory of atoms in mols. model.

Journal of the Brazilian Chemical Society published new progress about Bond angle. 86-51-1 belongs to class isoquinoline, name is 2,3-Dimethoxybenzaldehyde, and the molecular formula is C9H10O3, Application of 2,3-Dimethoxybenzaldehyde.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Pham, Hang T. published the artcileSynthesis of 2-Arylbenzothiazol-5-amines from N,N-Dialkyl-3-nitroanilines, Category: isoquinoline, the main research area is arylbenzothiazolamine preparation DABCO base; dialkylnitroarene sulfur methylazaarene arylacetic acid cyclization multicomponent reaction.

A simple method for coupling of N, N-dialkyl-3-nitroarenes, I (R1 = Me2N, morpholinyl, 4-Me-piperazinyl,etc.) elemental sulfur, and activated sp3 C-H bonds in 2-methylazaarenes or arylacetic acids to afford derivatives of 2-arylbenzothiazol-5-amines II (R2 = Ph, 4-MeC6H4, 2-pyridinyl, 2-thiphenyl, etc. ) is described. Only DABCO base was required, and many heterocycles such as imidazoles, oxazoles, quinolines, and thiophenes were compatible with the reaction conditions. Authors’ approach offers a simple route to useful substituted thiazol-5-amines from com. available nitroarenes.

Synlett published new progress about Benzothiazoles Role: SPN (Synthetic Preparation), PREP (Preparation). 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Category: isoquinoline.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Yang, Xinyue published the artcileA Mild Method for Access to α-Substituted Dithiomalonates through C-Thiocarbonylation of Thioester: Synthesis of Mesoionic Insecticides, Recommanded Product: 4-Methoxyphenylacetic acid, the main research area is alpha substituted dithiomalonate preparation; thioester imidazole carbothioate thiocarbonylation.

An efficient method for targeting a variety of sym. and asym. αsubstituted dithiomalonates (DTMs) RSC(O)C(R1R2)C(O)SEt [R = Et, i-Pr, t-Bu, Bn, 4-MeC6H4; R1 = H, Me, Ph; R2 = Et, Ph, 4-FC6H4, etc.] was described, utilizing 1H-imidazole-1-carbothioates as reactive acylating agents and MgBr2·OEt2/DBU or LiHMDS for soft or hard enolization conditions of thioesters, resp. The utility of this methodol. was demonstrated through the synthesis of the pyridopyrimidine mesoionic insecticides: triflumezopyrim and dicloromezotiaz.

Advanced Synthesis & Catalysis published new progress about Enolization. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Recommanded Product: 4-Methoxyphenylacetic acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Harnedy, James published the artcileElectrochemical oxidative Z-selective C(sp2)-H chlorination of acrylamides, Safety of 4-Methoxyphenylacetic acid, the main research area is propenamide magnesium chloride chemoselective diastereoselective electrochem oxidation chlorination; chloropropenamide preparation.

An electrochem. method for the oxidative Z-selective C(sp2)-H chlorination of acrylamides was developed. This catalyst and organic oxidant free method was applicable across various substituted tertiary acrylamides and provides access to a broad range of synthetically useful Z-β-chloroacrylamides in good yields (22 examples, 73% average yield). The orthogonal derivatization of the products was demonstrated through chemoselective transformations and the electrochem. process was performed on gram scale in flow.

Chemical Communications (Cambridge, United Kingdom) published new progress about Chemoselectivity. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Safety of 4-Methoxyphenylacetic acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Shibata, Takanori published the artcileEnantioselective Cross-Coupling of Electron-Deficient Alkenes via Ir-Catalyzed Vinylic sp2 C-H Alkylation, Category: isoquinoline, the main research area is alkenyl amide acrylate iridium catalyst enantioselective regioselective cross coupling; carboxy alkenylamide preparation.

A chiral Ir-catalyzed reaction of α-aryl-α,β-unsaturated amides with β-substituted acrylates proceeded to give formal conjugate adducts in high yield and ee (up to 99% yield and up to 95% ee). This was the first example of the enantioselective cross-coupling of two different electron-deficient alkenes via vinylic sp2 C-H activation, and polyfunctionalized chiral compounds were obtained.

Organic Letters published new progress about Pyrrolidines Role: PRP (Properties), RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Category: isoquinoline.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Kong, Duanyang published the artcileFast Carbon Isotope Exchange of Carboxylic Acids Enabled by Organic Photoredox Catalysis, Product Details of C9H10O3, the main research area is carbon labeled carboxylic acid preparation; carboxylic acid carbon isotope exchange photoredox catalyst.

Carbazole/cyanobenzene photocatalysts I (R = 9H-carbazol-9-yl; R1 = CN, PhCH2) promoted the direct isotopic carboxylate exchange of a wide variety of C(sp3) carboxylic acids with 13CO2. Substrates that are not compatible with transition-metal-catalyzed degradation-reconstruction approaches or prone to thermally induced reversible decarboxylation undergo isotopic incorporation at room temperature in short reaction times. The radiolabeling of drug mols. and precursors with [11C]CO2 is also demonstrated.

Journal of the American Chemical Society published new progress about Carbazoles Role: CAT (Catalyst Use), RCT (Reactant), SPN (Synthetic Preparation), USES (Uses), RACT (Reactant or Reagent), PREP (Preparation). 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Product Details of C9H10O3.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Ressmann, Anna K. published the artcileSubstrate-Independent High-Throughput Assay for the Quantification of Aldehydes, Application In Synthesis of 1205-17-0, the main research area is aldehyde quantification high throughput assay aminobenzamidoxime derivative.

The selective and direct reduction of carboxylic acids into the corresponding aldehydes by chem. methods is still a challenging task in synthesis. Several reductive and oxidative chem. methods are known to produce aldehydes, but most of them require expensive reagents, special reaction conditions, are 2-step procedures and often lack chemoselectivity. Nature provides an elegant tool, so called carboxylic acid reductases (CARs) for the direct reduction of carboxylic acids to aldehydes. Discovery as well as engineering of novel CAR enzymes necessitates a robust, product selective high-throughput assay (HTA). The authors report a simple and fast HTA that allows the substrate-independent and chemoselective quantification of aldehydes (irresp. of their chem. structure) and is sensitive to the nM range. The HTA was validated by NMR and GC analyses and in microbial cells by reexamination of the substrate scope of CAR from Nocardia iowensis (CARNi). The results were fully consistent with reported data.

Advanced Synthesis & Catalysis published new progress about Carboxylic acids Role: RCT (Reactant), RACT (Reactant or Reagent). 1205-17-0 belongs to class isoquinoline, name is 2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde, and the molecular formula is C11H12O3, Application In Synthesis of 1205-17-0.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Zasedateleva, Olga A. published the artcilePCR incorporation of dUMPs modified with aromatic hydrocarbon substituents of different hydrophilicities: Synthesis of C5-modified dUTPs and PCR studies using Taq, Tth, Vent (exo-) and Deep Vent (exo-) polymerases, Recommanded Product: 4-Methoxyphenylacetic acid, the main research area is substituent effect DNA duplex preparation; dUMP aromatic hydrocarbon hydrophilicity synthesis PCR dna polymerase; Aromatic hydrocarbon groups; C5-modified dUTPs; Hydrophilicity; Modified DNA; PCR incorporation.

Deoxyuridine triphosphate derivatives (dUTPs) modified at the C5 position of the pyrimidine ring with various aromatic hydrocarbon substituents of different hydrophilicities have been synthesized. The aromatic hydrocarbon substituents were attached to dUTPs via a CH=CH-CH2-NHCO-CH2 linker. The efficiency of the PCR incorporation of modified dUMPs using Taq, Tth, Vent (exo-) and Deep Vent (exo-) polymerases and a model DNA template containing one, two and three adjacent adenine nucleotides at three different sites within the sequence was investigated. For all the polymerases used, the yield of the modified PCR product was significantly increased with increasing hydrophilicity of the aromatic hydrocarbon substituent. In particular, for the above polymerases, the efficiency of the incorporation of dUMPs modified with the most hydrophilic of the studied aromatic hydrocarbon substituents, a 4-hydroxyphenyl residue, was 60-85% of the efficiency of dTMP incorporation. At the same time, the relative efficiencies of the incorporation of dUMPs modified with 2-, 4-methoxyphenyl, Ph and 4-nitrophenyl substituents ranged from 20 to 50% and were 2-18% for the 1-naphthalene and 4-biphenyl groups, which were the most hydrophobic of the studied aromatic hydrocarbon substituents.

Bioorganic Chemistry published new progress about Nucleotides Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Recommanded Product: 4-Methoxyphenylacetic acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem