4-hydroxypyridine-2,5-dicarboxylic acid

• ChemBase ID: 801969
• Molecular Formular: C7H5NO5
• Molecular Mass: 183.1183
• Monoisotopic Mass: 183.01677227
• SMILES: n1c(cc(c(c1)C(=O)O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(c(c1)O)C(=O)O
• InChI: InChI=1S/C7H5NO5/c9-5-1-4(7(12)13)8-2-3(5)6(10)11/h1-2H,(H,8,9)(H,10,11)(H,12,13)
• InChIKey: ONTUGERKWCTYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxypyridine-2,5-dicarboxylic acid
• IUPAC Traditional name: 4-hydroxypyridine-2,5-dicarboxylic acid
• Synonyms: 4-HYDROXYPYRIDINE-2,5-DICARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 0.61422527
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.3153718
• LogD (pH = 7.4): -5.913629
• Log P: 0.80302423
• Molar Refractivity: 40.0224 cm^3
• Polarizability: 14.978436 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%