2-chloro-6-hydroxypyridine-3-carboxylic acid

• ChemBase ID: 53940
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: c1c(nc(c(c1)C(=O)O)Cl)O
• Canonical SMILES: Oc1ccc(c(n1)Cl)C(=O)O
• InChI: InChI=1S/C6H4ClNO3/c7-5-3(6(10)11)1-2-4(9)8-5/h1-2H,(H,8,9)(H,10,11)
• InChIKey: BSCFFOOWFVZSSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-hydroxypyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-hydroxypyridine-3-carboxylic acid
• Synonyms: 2-Chloro-6-hydroxy-nicotinic acid; 2-Chloro-6-hydroxynicotinic acid

Database IDs

• CAS Number: 38025-90-0
• MDL Number: MFCD09757508
• PubChem SID: 162058703
• PubChem CID: 29919580

CALCULATED PROPERTIES

• Acid pKa: 3.6618063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30743098
• LogD (pH = 7.4): -1.7922891
• Log P: 1.5282704
• Molar Refractivity: 39.3178 cm^3
• Polarizability: 14.5183325 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: 95+%