Pirmagrel , CAS No.85691-74-3

CAS: 85691-74-3 Cat. No.: P1047702 PubChem CID: 55390

Storage

Room temperature

Specifications

保管条件

Room temperature

アクションタイプ

INHIBITOR

名前と識別子

• カノニカル・スマイル: C1=CC2=CN=CN2C(=C1)CCCCCC(=O)O
• IUPAC Name: 6-imidazo[1,5-a]pyridin-5-ylhexanoic acid
• InChIKey: LIFOFTJHFFTNRV-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O2/c16-13(17)8-3-1-2-5-11-6-4-7-12-9-14-10-15(11)12/h4,6-7,9-10H,1-3,5,8H2,(H,16,17)
• 異性体SMILES: C1=CC2=CN=CN2C(=C1)CCCCCC(=O)O
• 代替CAS番号: 85691-74-3
• PubChem CID: 55390
• MeSH用語: CGS 13080;CGS-13080;imidazol(1,5-a)pyridine-5-hexanoic acid;pirmagrel

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Imidazopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Imidazopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridines
• Alternative Parents: Medium-chain fatty acids Heterocyclic fatty acids Amino fatty acids Pyridines and derivatives N-substituted imidazoles 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: Imidazopyridine - Medium-chain fatty acid - Amino fatty acid - Heterocyclic fatty acid - N-substituted imidazole - Pyridine - Fatty acid - Fatty acyl - Azole - Imidazole - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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.

DOI: 10.1186/s13321-016-0174-y

化学的性質と物理的性質

• 分子量: 232.280 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 232.121 Da
• Monoisotopic Mass: 232.121 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 258.000
• 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