6-methyl-2-oxo-2,3-dihydropyridine-3-carboxylic acid

• ChemBase ID: 799268
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: N1=C(C=CC(C1=O)C(=O)O)C
• Canonical SMILES: CC1=NC(=O)C(C=C1)C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3,5H,1H3,(H,10,11)
• InChIKey: JGJOTRASLKZEMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-oxo-2,3-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-2-oxo-3H-pyridine-3-carboxylic acid
• Synonyms: 6-methyl-2-oxo-2,3-dihydropyridine-3-carboxylic acid

Database IDs

• CAS Number: 38116-61-9

CALCULATED PROPERTIES

• Acid pKa: 3.8104813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8113533
• LogD (pH = 7.4): -3.3768148
• Log P: -0.1192742
• Molar Refractivity: 37.8534 cm^3
• Polarizability: 14.061645 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%