3-oxo-N-(pyridin-3-yl)butanamide

• ChemBase ID: 108948
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: CC(=O)CC(=O)Nc1cccnc1
• Canonical SMILES: O=C(Nc1cccnc1)CC(=O)C
• InChI: InChI=1S/C9H10N2O2/c1-7(12)5-9(13)11-8-3-2-4-10-6-8/h2-4,6H,5H2,1H3,(H,11,13)
• InChIKey: FAIPYLBFPQYODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-(pyridin-3-yl)butanamide
• IUPAC Traditional name: 3-oxo-N-(pyridin-3-yl)butanamide
• Synonyms: 2-ACETOACETAMINOPYRIMIDINE; 3-oxo-N-3-pyridinylbutanamide

Database IDs

• CAS Number: 1657-34-7
• MDL Number: MFCD01102497
• PubChem SID: 162094717
• PubChem CID: 268277

CALCULATED PROPERTIES

• Acid pKa: 10.457484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18664576
• LogD (pH = 7.4): 0.21438348
• Log P: 0.21513772
• Molar Refractivity: 48.6593 cm^3
• Polarizability: 18.086927 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209334

MP Biomedicals Rare Chemical collection