1-(2-hydroxyethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 264850
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: n1(c(=O)cccc1)CCO
• Canonical SMILES: OCCn1ccccc1=O
• InChI: InChI=1S/C7H9NO2/c9-6-5-8-4-2-1-3-7(8)10/h1-4,9H,5-6H2
• InChIKey: OSAKOAYGMSTAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(2-hydroxyethyl)pyridin-2-one
• Synonyms: 1-(2-hydroxyethyl)-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD09865472
• PubChem SID: 164320760
• PubChem CID: 253137

CALCULATED PROPERTIES

• Acid pKa: 15.560289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44956404
• LogD (pH = 7.4): -0.44956404
• Log P: -0.44956404
• Molar Refractivity: 39.2343 cm^3
• Polarizability: 14.256086 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): -0.617

Product Information

• Purity: 95%