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· · COA & SDS available for every product · Same-day shipping on in-stock items Dazmegrel , CAS No.76894-77-4
Synonyms
DAZMEGREL|UK-38485|UK-38,485|3-(Imidazol-1-ylmethyl)-2-methylindole-1-propionic acid|1H-Indole-1-propanoic acid, 3-(1H-imidazol-1-ylmethyl)-2-methyl-|1H-Indole-1-propanoicacid, 3-(1H-imidazol-1-ylmethyl)-2-methyl-|Dazmegrelum [Latin]|Dazmegrelum|UK 38,485|Dazmegrel [USAN:INN:BAN]|DAZMEGREL [INN]|3-[3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid|Dazmegrel (USAN/INN)|DAZMEGREL [USAN]|DAZMEGREL [MART.]|3-(3-Imidazol-1-ylmethyl-2-methyl-indol-1-yl)-propionic acid|3-[3-(1H-imidazol-1-ylmethyl)-2-methyl-1H-indol-1-yl]propanoic acid
Specifications Synonyms
DAZMEGREL | UK-38485 | UK-38,485 | 3-(Imidazol-1-ylmethyl)-2-methylindole-1-propionic acid | 1H-Indole-1-propanoic acid, 3-(1H-imidazol-1-ylmethyl)-2-methyl- | 1H-Indole-1-propanoicacid, 3-(1H-imidazol-1-ylmethyl)-2-methyl- | Dazmegrelum [Latin] | Dazmegrelum | UK 38,485 | Dazmegrel [USAN:INN:BAN] | DAZMEGREL [INN] | 3-[3-(imidazol-1-ylme Show more
Product Properties Names and Identifiers Canonical Smiles
CC1=C(C2=CC=CC=C2N1CCC(=O)O)CN3C=CN=C3
IUPAC Name
3-[3-(imidazol-1-ylmethyl)-2-methylindol-1-yl]propanoic acid
InChIKey
DEQLGSOHGTZKFB-UHFFFAOYSA-N
INCHI
1S/C16H17N3O2/c1-12-14(10-18-9-7-17-11-18)13-4-2-3-5-15(13)19(12)8-6-16(20)21/h2-5,7,9,11H,6,8,10H2,1H3,(H,20,21)
Isomeric SMILES
CC1=C(C2=CC=CC=C2N1CCC(=O)O)CN3C=CN=C3
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Organoheterocyclic compounds Class Indoles and derivatives Subclass Indolyl carboxylic acids and derivatives Intermediate Tree Nodes Not available Direct Parent Indolyl carboxylic acids and derivatives Alternative Parents N-alkylindoles 3-alkylindoles Imidazolyl carboxylic acids and derivatives Substituted pyrroles N-substituted imidazoles Benzenoids Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Molecular Framework Aromatic heteropolycyclic compounds Substituents Indolyl carboxylic acid derivative - N-alkylindole - 3-alkylindole - Indole - Imidazolyl carboxylic acid derivative - N-substituted imidazole - Substituted pyrrole - Benzenoid - Azole - Imidazole - Pyrrole - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound Description This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. 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) Associated Targets(non-human) Mechanisms of Action Certificates (CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 283.320 g/mol XLogP3 1.500 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3 Rotatable Bond Count 5 Exact Mass 283.132 Da Monoisotopic Mass 283.132 Da Topological Polar Surface Area 60.100 Ų Heavy Atom Count 21 Formal Charge 0 Complexity 377.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 0 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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