1'-Phenyl-[2，3'-bipyridin]-6'(1'H)-one - ≥98% , CAS No.381725-50-4

CAS: 381725-50-4 Cat. No.: P729903 Molecular Weight: 248.29 EC Number: 691-967-3 PubChem CID: 20872595

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)N2C=C(C=CC2=O)C3=CC=CC=N3
• IUPAC Name: 1-phenyl-5-pyridin-2-ylpyridin-2-one
• InChIKey: JHBMGQOABUXDND-UHFFFAOYSA-N
• INCHI: 1S/C16H12N2O/c19-16-10-9-13(15-8-4-5-11-17-15)12-18(16)14-6-2-1-3-7-14/h1-12H
• Isomeric SMILES: C1=CC=C(C=C1)N2C=C(C=CC2=O)C3=CC=CC=N3
• PubChem CID: 20872595
• Molecular Weight: 248.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Bipyridines and oligopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Bipyridines and oligopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyridines and oligopyridines
• Alternative Parents: Pyridinones Dihydropyridines Benzene and substituted derivatives Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bipyridine - Dihydropyridine - Pyridinone - Monocyclic benzene moiety - Hydropyridine - Benzenoid - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
• 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

Chemical and Physical Properties

• Melt Point(°C): 158
• Molecular Weight: 248.280 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 248.095 Da
• Monoisotopic Mass: 248.095 Da
• Topological Polar Surface Area: 33.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 394.000
• 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