2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid

• ChemBase ID: 309472
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)O
• Canonical SMILES: Cc1c(C(=O)O)c(=O)cc([nH]1)C
• InChI: InChI=1S/C8H9NO3/c1-4-3-6(10)7(8(11)12)5(2)9-4/h3H,1-2H3,(H,9,10)(H,11,12)
• InChIKey: SXBRRFLLEOHXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 2,6-dimethyl-4-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 2,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxylic acid

Database IDs

• CAS Number: 52403-25-5
• MDL Number: MFCD17078889

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1618085
• LogD (pH = 7.4): -2.8424416
• Log P: 0.26514015
• Molar Refractivity: 45.3289 cm^3
• Polarizability: 16.03812 Å^3
• Polar Surface Area: 66.4 Å^2