1-(4-hydroxyphenyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 171095
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1ccn(c(=O)c1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)n1ccccc1=O
• InChI: InChI=1S/C11H9NO2/c13-10-6-4-9(5-7-10)12-8-2-1-3-11(12)14/h1-8,13H
• InChIKey: ORCWDXURTHUZTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(4-hydroxyphenyl)pyridin-2-one
• Synonyms: 1-(4-Hydroxyphenyl)-2(1H)-pyridinone; 1-(4-Hydroxyphenyl)pyridin-2(1H)-one

Database IDs

• CAS Number: 859538-51-5
• PubChem SID: 164227005
• PubChem CID: 11988940

CALCULATED PROPERTIES

• Acid pKa: 9.301418
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5948628
• LogD (pH = 7.4): 1.589548
• Log P: 1.5949311
• Molar Refractivity: 54.7005 cm^3
• Polarizability: 20.119074 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: Light Brown-Yellow Solid

DETAILS

Toronto Research Chemicals - H950795

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