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

• ChemBase ID: 57505
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1cn(c(=O)c(c1)C(=O)O)C
• Canonical SMILES: OC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C7H7NO3/c1-8-4-2-3-5(6(8)9)7(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: DFAQSHLYVFQOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-2-oxopyridine-3-carboxylic acid
• Synonyms: 1-Methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid; 1-methyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid

Database IDs

• CAS Number: 15506-18-0
• MDL Number: MFCD00661384
• PubChem SID: 162062268
• PubChem CID: 1201510

CALCULATED PROPERTIES

• Acid pKa: 3.9714453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7091341
• LogD (pH = 7.4): -3.3474374
• Log P: -0.17221895
• Molar Refractivity: 39.0163 cm^3
• Polarizability: 14.216352 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Partition Coefficient: 0.112
• Hydrophobicity(logP): -0.027

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%