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

• ChemBase ID: 119786
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: c1(c[nH]c(=O)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
• InChIKey: BLHCMGRVFXRYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5006-66-6
• MDL Number: MFCD00229359
• PubChem SID: 162107914
• PubChem CID: 72924

CALCULATED PROPERTIES

• Acid pKa: 3.4099238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.626166
• LogD (pH = 7.4): -3.9485161
• Log P: -0.5480842
• Molar Refractivity: 34.0445 cm^3
• Polarizability: 12.4002 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Classification: Derivatives & analogs of Natural Compounds