4-oxo-1,4-dihydropyridine-2,6-dicarboxylic acid

• ChemBase ID: 289382
• Molecular Formular: C7H5NO5
• Molecular Mass: 183.1183
• Monoisotopic Mass: 183.01677227
• SMILES: O=C(c1cc(=O)cc(C(=O)O)[nH]1)O
• Canonical SMILES: OC(=O)c1[nH]c(cc(=O)c1)C(=O)O
• InChI: InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)
• InChIKey: XTLJJHGQACAZMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1,4-dihydropyridine-2,6-dicarboxylic acid
• IUPAC Traditional name: 4-oxo-1H-pyridine-2,6-dicarboxylic acid
• Synonyms: 4-Oxo-1,4-dihydropyridine-2,6-dicarboxylic acid

Database IDs

• CAS Number: 138-60-3
• MDL Number: MFCD00066478
• PubChem SID: 180674913
• PubChem CID: 8743

CALCULATED PROPERTIES

• Acid pKa: 2.478858
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.613265
• LogD (pH = 7.4): -7.4071436
• Log P: -0.47099534
• Molar Refractivity: 42.227 cm^3
• Polarizability: 14.934586 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%