3-hydroxy-5-methyl-1-(2H5)phenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 171094
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1ccccc1n1c(=O)c(cc(c1)C)O
• Canonical SMILES: Cc1cc(O)c(=O)n(c1)c1ccccc1
• InChI: InChI=1S/C12H11NO2/c1-9-7-11(14)12(15)13(8-9)10-5-3-2-4-6-10/h2-8,14H,1H3
• InChIKey: YQWKULMIIVZAOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-methyl-1-(^2H₅)phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-hydroxy-5-methyl-1-(^2H₅)phenylpyridin-2-one
• Synonyms: 3-Hydroxy-5-methyl-1-(phenyl-2,3,4,5,6-d5)-2(1H)-pyridinone; 3-Hydroxy-5-methyl-N-phenyl-2-1H-pyridone-d5

Database IDs

• CAS Number: 1020719-53-2
• PubChem SID: 164227004
• PubChem CID: 71749256

CALCULATED PROPERTIES

• Acid pKa: 7.084215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8838687
• LogD (pH = 7.4): 1.4082854
• Log P: 1.8950334
• Molar Refractivity: 58.969 cm^3
• Polarizability: 22.00052 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Crystalline Solid
• Melting Point: 109-110°C

DETAILS

Toronto Research Chemicals - H950792

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