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· · COA & SDS available for every product · Same-day shipping on in-stock items Rafabegron , Beta-3 adrenergic receptor agonist, CAS No.244081-42-3, Beta-3 adrenergic receptor agonist
Synonyms
Rafabegron|Rafabegron [INN]|AJ-9677|TAK-677|2-((3-((R)-2-(((R)-2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)-1H-indol-7-yl)oxy)acetic acid|3-CP-2-HE-API-AA|TAK 677|(3-((2R)-2-((2R)-2-(3-Chlorophenyl)-2-hydroxyethylamino)propyl)-1H-indol-7-yloxy)acetic acid|(3-{(2R)-2-((2R)-2-(3-Chlorophenyl)-2-hydroxyethylamino)propyl}-1H-indol-7-yloxy)acetic acid|AD 9677|AJ 9677|2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetic acid|TAK 677;AJ9677;AD-9677|(3-{2-[(R)-2-((R)-3-Chloro-phenyl)-2-hydroxy-ethylamino]-propyl}-1H-indol-7-yloxy)-acetic acid|2-((3-((R)-2-(((R)-2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)-1H-indol-7-yl)oxy)aceticacid|2-[[3-[(2R)-2-[[(2R)-2-(3-CHLOROPHENYL)-2-HYDROXY-ETHYL]AMINO]PROPYL]-1H-INDOL-7-YL]OXY]ACETIC ACID
Specifications Synonyms
Rafabegron | Rafabegron [INN] | AJ-9677 | TAK-677 | 2-((3-((R)-2-(((R)-2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)-1H-indol-7-yl)oxy)acetic acid | 3-CP-2-HE-API-AA | TAK 677 | (3-((2R)-2-((2R)-2-(3-Chlorophenyl)-2-hydroxyethylamino)propyl)-1H-indol-7-yloxy)acetic acid | (3-{(2R)-2-((2R)-2-(3-Chlorophenyl)-2-hydroxyethylamino)propyl}-1 Show more
Mechanism of action
Beta-3 adrenergic receptor agonist
Product Properties Names and Identifiers Canonical Smiles
CC(CC1=CNC2=C1C=CC=C2OCC(=O)O)NCC(C3=CC(=CC=C3)Cl)O
IUPAC Name
2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]acetic acid
InChIKey
FHEYFIGWYQJVDR-ACJLOTCBSA-N
INCHI
1S/C21H23ClN2O4/c1-13(23-11-18(25)14-4-2-5-16(22)9-14)8-15-10-24-21-17(15)6-3-7-19(21)28-12-20(26)27/h2-7,9-10,13,18,23-25H,8,11-12H2,1H3,(H,26,27)/t13-,18+/m1/s1
Isomeric SMILES
C[C@H](CC1=CNC2=C1C=CC=C2OCC(=O)O)NC[C@@H](C3=CC(=CC=C3)Cl)O
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Benzenoids Class Benzene and substituted derivatives Subclass Phenoxyacetic acid derivatives Intermediate Tree Nodes Not available Direct Parent Phenoxyacetic acid derivatives Alternative Parents 3-alkylindoles Phenol ethers Alkyl aryl ethers Chlorobenzenes Aralkylamines Substituted pyrroles Aryl chlorides Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Aromatic alcohols Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Molecular Framework Aromatic heteropolycyclic compounds Substituents Phenoxyacetate - 3-alkylindole - Indole or derivatives - Indole - Phenol ether - Chlorobenzene - Alkyl aryl ether - Halobenzene - Aralkylamine - Aryl chloride - Substituted pyrrole - Aryl halide - Pyrrole - Heteroaromatic compound - 1,2-aminoalcohol - Secondary alcohol - Amino acid or derivatives - Amino acid - Carboxylic acid - Carboxylic acid derivative - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Organoheterocyclic compound - Azacycle - Ether - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Aromatic alcohol - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Alcohol - Aromatic heteropolycyclic compound Description This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. External Descriptors Not available Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Associated Targets(Human) Mechanisms of Action Certificates (CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 402.900 g/mol XLogP3 1.100 Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 5 Rotatable Bond Count 9 Exact Mass 402.135 Da Monoisotopic Mass 402.135 Da Topological Polar Surface Area 94.600 Ų Heavy Atom Count 28 Formal Charge 0 Complexity 509.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 2 Undefined Atom Stereocenter Count 0 Defined Bond Stereocenter Count 0 Undefined Bond Stereocenter Count 0 The total count of all stereochemical bonds 0 Covalently-Bonded Unit Count 1
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