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

• ChemBase ID: 283299
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(c([nH]c(=O)cc1C)C)C(=O)O
• Canonical SMILES: O=c1cc(C)c(c([nH]1)C)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-4-3-6(10)9-5(2)7(4)8(11)12/h3H,1-2H3,(H,9,10)(H,11,12)
• InChIKey: KEUKIIMPYLKESR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24186-78-5
• MDL Number: MFCD16040307
• PubChem SID: 180668830
• PubChem CID: 3446564

CALCULATED PROPERTIES

• Acid pKa: 3.6521945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.947632
• LogD (pH = 7.4): -3.426772
• Log P: -0.10265025
• Molar Refractivity: 44.1456 cm^3
• Polarizability: 16.03812 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): -0.032

Product Information

• Purity: 95%