3-oxo-N-(pyridin-2-yl)butanamide

• ChemBase ID: 106782
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: CC(=O)CC(=O)Nc1ncccc1
• Canonical SMILES: O=C(Nc1ccccn1)CC(=O)C
• InChI: InChI=1S/C9H10N2O2/c1-7(12)6-9(13)11-8-4-2-3-5-10-8/h2-5H,6H2,1H3,(H,10,11,13)
• InChIKey: JSYFBSLKZLDZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-(pyridin-2-yl)butanamide
• IUPAC Traditional name: 3-oxo-N-(pyridin-2-yl)butanamide
• Synonyms: α-ACETOACETAMINOPYRIDINE

Database IDs

• PubChem SID: 162105632
• PubChem CID: 74260

CALCULATED PROPERTIES

• Acid pKa: 10.342459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88883716
• LogD (pH = 7.4): -2.2346652
• Log P: 0.8095952
• Molar Refractivity: 48.9728 cm^3
• Polarizability: 18.089487 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201399

MP Biomedicals Rare Chemical collection