4-hydroxy-1,2-dihydropyridin-2-one

• ChemBase ID: 283148
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: c1c(=O)[nH]ccc1O
• Canonical SMILES: Oc1cc[nH]c(=O)c1
• InChI: InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)
• InChIKey: ZEZJPIDPVXJEME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-hydroxy-1H-pyridin-2-one
• Synonyms: 4-hydroxy-1,2-dihydropyridin-2-one; Pyridine-2,4-diol; 4-Hydroxypyridin-2(1H)-one

Database IDs

• CAS Number: 84719-31-3; 626-03-9
• MDL Number: MFCD00006273
• PubChem SID: 180668679
• PubChem CID: 54696004

CALCULATED PROPERTIES

• Acid pKa: 9.26947
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3822254
• LogD (pH = 7.4): -0.38796932
• Log P: -0.38215166
• Molar Refractivity: 29.9376 cm^3
• Polarizability: 10.597298 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 276°C
• Hydrophobicity(logP): -0.709

Product Information

• Purity: 95%; 95+%; 98%