2-hydroxypyridine-4-carboxylic acid

• ChemBase ID: 13764
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: c1cnc(cc1C(=O)O)O
• Canonical SMILES: Oc1nccc(c1)C(=O)O
• 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-hydroxypyridine-4-carboxylic acid
• IUPAC Traditional name: 2-hydroxypyridine-4-carboxylic acid
• Synonyms: 2-Hydroxy-4-pyridinecarboxylic acid

Database IDs

• CAS Number: 169253-31-0
• MDL Number: MFCD01318566
• PubChem SID: 160977071
• PubChem CID: 280756

CALCULATED PROPERTIES

• Acid pKa: 3.571204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2194651
• LogD (pH = 7.4): -2.6490185
• Log P: 0.7040485
• Molar Refractivity: 33.4517 cm^3
• Polarizability: 12.467193 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%