1-phenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 176642
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: c1c(cccc1)n1c(=O)cccc1
• Canonical SMILES: O=c1ccccn1c1ccccc1
• InChI: InChI=1S/C11H9NO/c13-11-8-4-5-9-12(11)10-6-2-1-3-7-10/h1-9H
• InChIKey: HQWNTNFZAGSJAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-phenylpyridin-2-one
• Synonyms: N-Phenyl-2-pyridone; 1-Phenyl-2-pyridone; N-Phenylpyridin-2(1H)-one

Database IDs

• CAS Number: 13131-02-7
• PubChem SID: 164232552
• PubChem CID: 598785

CALCULATED PROPERTIES

• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8984964
• LogD (pH = 7.4): 1.8984964
• Log P: 1.8984964
• Molar Refractivity: 52.7196 cm^3
• Polarizability: 19.527037 Å^3

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 124-125°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P336560

A metabolite of Pirfenidone, a new drug to treat patients with kidney disease who have diabetes.