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

• ChemBase ID: 72274
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1c(n(c(cc1=O)C(=O)O)C)C
• Canonical SMILES: O=c1cc(C)n(c(c1)C(=O)O)C
• InChI: InChI=1S/C8H9NO3/c1-5-3-6(10)4-7(8(11)12)9(5)2/h3-4H,1-2H3,(H,11,12)
• InChIKey: MEAFNJVXTJKASJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid
• IUPAC Traditional name: 1,6-dimethyl-4-oxopyridine-2-carboxylic acid
• Synonyms: 1,6-Dimethyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid; 1,6-dimethyl-4-oxo-1,4-dihydro-2-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD22056559
• PubChem SID: 162104245
• PubChem CID: 71300012

CALCULATED PROPERTIES

• Acid pKa: 3.3893757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6112484
• LogD (pH = 7.4): -2.9190822
• Log P: 0.4864988
• Molar Refractivity: 46.0355 cm^3
• Polarizability: 16.03812 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT