4-hydroxypyridine-2-carboxylic acid

• ChemBase ID: 89238
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: n1c(cc(cc1)O)C(=O)O
• Canonical SMILES: Oc1ccnc(c1)C(=O)O
• InChI: InChI=1S/C6H5NO3/c8-4-1-2-7-5(3-4)6(9)10/h1-3H,(H,7,8)(H,9,10)
• InChIKey: MXXLHBCSVDDTIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxypyridine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxypyridine-2-carboxylic acid
• Synonyms: 4-Hydroxypicolinic acid; 4-Hydroxypyridine-2-carboxylic acid; 4-Hydroxy-pyridine-2-carboxylic acid; 4-Hydroxypicolinic acid; 4-Hydroxypyridine-2-carboxylic acid; 4-羟基吡啶-2-羧酸

Database IDs

• CAS Number: 22468-26-4
• MDL Number: MFCD00521155
• PubChem SID: 162076120
• PubChem CID: 735149

CALCULATED PROPERTIES

• Acid pKa: 0.86908257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3325807
• LogD (pH = 7.4): -2.7399018
• Log P: -0.9033577
• Molar Refractivity: 32.7662 cm^3
• Polarizability: 12.467172 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 280°C dec.
• Partition Coefficient: 0.041

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%