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

• ChemBase ID: 88949
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: [nH]1c(=O)c(c(cc1)O)C(=O)C
• Canonical SMILES: CC(=O)c1c(O)cc[nH]c1=O
• InChI: InChI=1S/C7H7NO3/c1-4(9)6-5(10)2-3-8-7(6)11/h2-3H,1H3,(H2,8,10,11)
• InChIKey: KMLHSJZJTYJEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-4-hydroxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-acetyl-4-hydroxy-1H-pyridin-2-one
• Synonyms: 3-Acetyl-1,2-dihydro-4-hydroxypyridin-2-one; 3-Acetyl-4-hydroxypyridin-2(1H)-one

Database IDs

• CAS Number: 106727-54-2
• PubChem SID: 162075835
• PubChem CID: 54676119

CALCULATED PROPERTIES

• Acid pKa: 3.8187246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.149398
• LogD (pH = 7.4): -3.7191
• Log P: -0.46528307
• Molar Refractivity: 39.563 cm^3
• Polarizability: 14.385472 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant