3-acetyl-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 114707
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C9H11NO2/c1-5-4-6(2)10-9(12)8(5)7(3)11/h4H,1-3H3,(H,10,12)
• InChIKey: FPZYYMHZCULYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-acetyl-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-Acetyl-4,6-dimethyl-1H-pyridin-2-one

Database IDs

• CAS Number: 16151-14-7
• MDL Number: MFCD00775755
• PubChem SID: 162100666
• PubChem CID: 2302267

CALCULATED PROPERTIES

• Acid pKa: 11.283542
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37916386
• LogD (pH = 7.4): 0.37911418
• Log P: 0.3791645
• Molar Refractivity: 47.7718 cm^3
• Polarizability: 17.383507 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.848

Product Information

• Purity: 95+%