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

• ChemBase ID: 310093
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(cn(c(cc1=O)C)C)C(=O)O
• Canonical SMILES: Cn1cc(C(=O)O)c(=O)cc1C
• InChI: InChI=1S/C8H9NO3/c1-5-3-7(10)6(8(11)12)4-9(5)2/h3-4H,1-2H3,(H,11,12)
• InChIKey: WKIVLYSBCFMIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33821-59-9
• MDL Number: MFCD08282525

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9714109
• LogD (pH = 7.4): -2.655311
• Log P: 0.44611537
• Molar Refractivity: 44.8045 cm^3
• Polarizability: 16.03812 Å^3
• Polar Surface Area: 57.61 Å^2