4-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 248254
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(c(=O)[nH]ccc1C)C(=O)N
• Canonical SMILES: NC(=O)c1c(C)cc[nH]c1=O
• InChI: InChI=1S/C7H8N2O2/c1-4-2-3-9-7(11)5(4)6(8)10/h2-3H,1H3,(H2,8,10)(H,9,11)
• InChIKey: CMUKVPRMDVZPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 4-methyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 4-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

Database IDs

• PubChem SID: 164304164
• PubChem CID: 17847703

CALCULATED PROPERTIES

• Acid pKa: 10.883344
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9594789
• LogD (pH = 7.4): -0.9596028
• Log P: -0.95947635
• Molar Refractivity: 40.2238 cm^3
• Polarizability: 14.871225 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): -1.376

Product Information

• Purity: 95%