2-hydroxy-6-methylpyridine-3,4-dicarboxylic acid

• ChemBase ID: 292104
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: O=C(c1c(C(=O)O)cc(C)nc1O)O
• Canonical SMILES: Cc1nc(O)c(c(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C8H7NO5/c1-3-2-4(7(11)12)5(8(13)14)6(10)9-3/h2H,1H3,(H,9,10)(H,11,12)(H,13,14)
• InChIKey: NRDIWFNIJGTANY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-methylpyridine-3,4-dicarboxylic acid
• IUPAC Traditional name: 2-hydroxy-6-methylpyridine-3,4-dicarboxylic acid
• Synonyms: 2-Hydroxy-6-methylpyridine-3,4-dicarboxylic acid

Database IDs

• CAS Number: 2860-55-1
• MDL Number: MFCD20639298
• PubChem SID: 180677635
• PubChem CID: 277833

CALCULATED PROPERTIES

• Acid pKa: 3.572176
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3693554
• LogD (pH = 7.4): -4.558105
• Log P: 1.1430016
• Molar Refractivity: 45.2994 cm^3
• Polarizability: 16.710814 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%