2-oxo-1,2-dihydropyridine-4-carboxylic acid

• ChemBase ID: 70991
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: c1(=O)cc(cc[nH]1)C(=O)O
• Canonical SMILES: OC(=O)c1cc[nH]c(=O)c1
• InChI: InChI=1S/C6H5NO3/c8-5-3-4(6(9)10)1-2-7-5/h1-3H,(H,7,8)(H,9,10)
• InChIKey: BXHCJLRTXPHUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-1H-pyridine-4-carboxylic acid
• Synonyms: 2-Oxo-1,2-dihydropyridine-4-carboxylic acid; 2-Hydroxypyridine-4-carboxylic acid; 2-Hydroxyisonicotinic acid; 1,2-Dihydro-2-oxopyridine-4-carboxylic acid

Database IDs

• CAS Number: 22282-72-0; 169253-31-0
• MDL Number: MFCD00955759
• PubChem SID: 162036699
• PubChem CID: 280756

CALCULATED PROPERTIES

• Acid pKa: 3.4225955
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6140363
• LogD (pH = 7.4): -3.945217
• 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

Physical Property

• Melting Point: 299 - 301°C; 300°C
• Hydrophobicity(logP): -0.43

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%