6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 18894
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: XRIHTJYXIHOBDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38116-61-9
• MDL Number: MFCD00006272; MFCD00460503
• PubChem SID: 160982201
• PubChem CID: 94960

CALCULATED PROPERTIES

• Acid pKa: 3.9723508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7298675
• LogD (pH = 7.4): -3.3685665
• Log P: -0.1938223
• Molar Refractivity: 39.9387 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: 234 - 236°C
• Partition Coefficient: 0.339
• Hydrophobicity(logP): 0.069

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%