1-[4-hydroxy(2H4)phenyl]-5-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 171076
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1cc(ccc1n1c(=O)ccc(c1)C)O
• Canonical SMILES: Oc1ccc(cc1)n1cc(C)ccc1=O
• InChI: InChI=1S/C12H11NO2/c1-9-2-7-12(15)13(8-9)10-3-5-11(14)6-4-10/h2-8,14H,1H3
• InChIKey: NETTXQJYJRFTFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy(^2H₄)phenyl]-5-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[4-hydroxy(^2H₄)phenyl]-5-methylpyridin-2-one
• Synonyms: 1-(4-Hydroxyphenyl)-5-methyl-2(1H)-pyridinone-d4; N-(4-Hydroxyphenyl)-5-methyl-2-1H-pyridone-d4

Database IDs

• CAS Number: 1188263-50-4
• PubChem SID: 164226986
• PubChem CID: 57369306

CALCULATED PROPERTIES

• Acid pKa: 9.297588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8382235
• LogD (pH = 7.4): 1.8328619
• Log P: 1.8382924
• Molar Refractivity: 58.9825 cm^3
• Polarizability: 21.98437 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; Ethanol; Methanol; Warm Acetone
• Apperance: White Solid
• Melting Point: 174-175°C

DETAILS

Toronto Research Chemicals - H949402

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