3-benzyl-4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-2(1H)-pyridinone , CAS No.860650-82-4

CAS: 860650-82-4 Cat. No.: B982020 Peso molecular: 295.34 PubChem CID: 54696643

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CC2=C(C=CN(C2=O)CCC3=CN=CN3)O
• IUPAC Name: 3-benzyl-4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]pyridin-2-one
• InChIKey: BNWQQVNTPDKTJC-UHFFFAOYSA-N
• INCHI: 1S/C17H17N3O2/c21-16-7-9-20(8-6-14-11-18-12-19-14)17(22)15(16)10-13-4-2-1-3-5-13/h1-5,7,9,11-12,21H,6,8,10H2,(H,18,19)
• Isómeros SMILES: C1=CC=C(C=C1)CC2=C(C=CN(C2=O)CCC3=CN=CN3)O
• PubChem CID: 54696643
• Peso molecular: 295.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinones
• Alternative Parents: Hydroxypyridines Dihydropyridines Benzene and substituted derivatives Vinylogous acids Imidazoles Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridine - Pyridinone - Hydroxypyridine - Monocyclic benzene moiety - Benzenoid - Azole - Imidazole - Vinylogous acid - Heteroaromatic compound - Lactam - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinones. These are compounds containing a pyridine ring, which bears a ketone.
• 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

Propiedades químicas y físicas

• Peso molecular: 295.340 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 295.132 Da
• Monoisotopic Mass: 295.132 Da
• Topological Polar Surface Area: 69.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 467.000
• 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