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

• ChemBase ID: 237977
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(c(cc(=O)[nH]c1)C)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c(=O)cc1C
• InChI: InChI=1S/C7H7NO3/c1-4-2-6(9)8-3-5(4)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: CXTGOSOLYGNUHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12755872
• PubChem SID: 164293887
• PubChem CID: 12291474

CALCULATED PROPERTIES

• Acid pKa: 3.5439122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2541435
• LogD (pH = 7.4): -3.6665473
• Log P: -0.30472296
• Molar Refractivity: 38.3265 cm^3
• Polarizability: 14.216352 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 306 - 308°C
• Hydrophobicity(logP): -0.231

Product Information

• Purity: 95%