5-methyl-1-[(1,2,3,4,5,6-14C6)phenyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 174176
• Molecular Formular: C12H11NO
• Molecular Mass: 197.17709193
• Monoisotopic Mass: 197.10351591
• SMILES: [14c]1([14cH][14cH][14cH][14cH][14cH]1)n1c(=O)ccc(c1)C
• Canonical SMILES: Cc1ccc(=O)n(c1)[14c]1[14cH][14cH][14cH][14cH][14cH]1
• InChI: InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3/i2+2,3+2,4+2,5+2,6+2,11+2
• InChIKey: ISWRGOKTTBVCFA-KCANVEKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-[(1,2,3,4,5,6-^1^4C₆)phenyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-methyl-1-[(1,2,3,4,5,6-^1^4C₆)phenyl]pyridin-2-one
• Synonyms: 5-Methyl-1-(phenyl-14C6)-2(1H)pyridinone; 5-Methyl-1-(phenyl-14C6)-2(1H)pyridone; AMR 69-14C6; Deskar-14C6; 5-Methyl-N-(phenyl-14C6)-2-1H-pyridone [Pirfenidone-14C6]

Database IDs

• PubChem SID: 164230086
• PubChem CID: 46782296

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1418576
• LogD (pH = 7.4): 2.1418576
• Log P: 2.1418576
• Molar Refractivity: 57.0016 cm^3
• Polarizability: 21.37245 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M325897

Pirfenidone labelled. Pirfenidone has demonstrated activity in multiple fibrotic conditions, including those of the lung, kidney and liver.

REFERENCES

• Mitch, W., et al.: Lancet, 2, 1326 (1976)
• Iyer, S., et al.: J. Pharmacol. Exp. Ther., 291, 367 (1976)
• Al-Bayati, M., et al.: Biochem. Pharmacol., 64, 517 (1976)
• Gahl, W., et al.: Mol. Genet. Metab., 76, 234 (1976)