6-methyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid

• ChemBase ID: 306634
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)O
• Canonical SMILES: Cc1cc(=O)c(c[nH]1)C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-4-2-6(9)5(3-8-4)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: AOJLDZLRTUWFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 6-methyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid

Database IDs

• CAS Number: 33821-58-8
• MDL Number: MFCD04038153

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4673425
• LogD (pH = 7.4): -3.1083655
• Log P: 0.06306745
• Molar Refractivity: 39.5098 cm^3
• Polarizability: 14.216352 Å^3
• Polar Surface Area: 66.4 Å^2