2-oxo-2,3-dihydropyridine-4-carboxylic acid

• ChemBase ID: 18619
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: C1(=CC=NC(=O)C1)C(=O)O
• Canonical SMILES: O=C1N=CC=C(C1)C(=O)O
• InChI: InChI=1S/C6H5NO3/c8-5-3-4(6(9)10)1-2-7-5/h1-2H,3H2,(H,9,10)
• InChIKey: SLWKUVKKTFKILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-3H-pyridine-4-carboxylic acid
• Synonyms: 2-Oxo-2,3-dihydro-pyridine-4-carboxylic acid

Database IDs

• CAS Number: 169253-31-0
• MDL Number: MFCD03411725
• PubChem SID: 160981926
• PubChem CID: 18524579

CALCULATED PROPERTIES

• Acid pKa: 3.508569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9492345
• LogD (pH = 7.4): -6.936305
• Log P: -0.907141
• Molar Refractivity: 33.0844 cm^3
• Polarizability: 12.247951 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false