3-(hydroxymethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 307678
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1(c(=O)[nH]ccc1)CO
• Canonical SMILES: OCc1ccc[nH]c1=O
• InChI: InChI=1S/C6H7NO2/c8-4-5-2-1-3-7-6(5)9/h1-3,8H,4H2,(H,7,9)
• InChIKey: YDAXUHZQROIJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(hydroxymethyl)-1H-pyridin-2-one
• Synonyms: 3-(hydroxymethyl)pyridin-2(1H)-one

Database IDs

• CAS Number: 42463-41-2
• MDL Number: MFCD09834956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8683601
• LogD (pH = 7.4): -0.86846465
• Log P: -0.8683588
• Molar Refractivity: 34.1771 cm^3
• Polarizability: 12.424553 Å^3
• Polar Surface Area: 49.33 Å^2