5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 42441
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N
• Canonical SMILES: CC(=O)c1cc(C(=O)N)c(=O)[nH]c1C
• InChI: InChI=1S/C9H10N2O3/c1-4-6(5(2)12)3-7(8(10)13)9(14)11-4/h3H,1-2H3,(H2,10,13)(H,11,14)
• InChIKey: OHAQWEZPEZJQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-Acetyl-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

Database IDs

• CAS Number: 52600-60-9
• MDL Number: MFCD03425816
• PubChem SID: 162047204
• PubChem CID: 2764417

CALCULATED PROPERTIES

• Acid pKa: 10.190912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2360939
• LogD (pH = 7.4): -1.2367077
• Log P: -1.2360855
• Molar Refractivity: 51.3112 cm^3
• Polarizability: 18.657387 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 325 - 327 °C; 325-327°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%