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

• ChemBase ID: 235045
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: n1(c(=O)cccc1)O
• Canonical SMILES: O=c1ccccn1O
• InChI: InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,8H
• InChIKey: SNUSZUYTMHKCPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-hydroxypyridin-2-one
• Synonyms: 1-hydroxy-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD00234076
• PubChem SID: 164290955
• PubChem CID: 69975

CALCULATED PROPERTIES

• Acid pKa: 7.1133776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0032733234
• LogD (pH = 7.4): -0.45037186
• Log P: 0.013680174
• Molar Refractivity: 29.8099 cm^3
• Polarizability: 10.597298 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): -1.092

Product Information

• Purity: 95%