6-chloro-4-hydroxypyridine-2-carboxylic acid

• ChemBase ID: 813663
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: OC(=O)c1cc(cc(n1)Cl)O
• Canonical SMILES: Oc1cc(Cl)nc(c1)C(=O)O
• InChI: InChI=1S/C6H4ClNO3/c7-5-2-3(9)1-4(8-5)6(10)11/h1-2H,(H,8,9)(H,10,11)
• InChIKey: RVODJCLYRVGJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-hydroxypyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-4-hydroxypyridine-2-carboxylic acid
• Synonyms: 6-chloro-4-hydroxypicolinic acid

Database IDs

• CAS Number: 1060809-87-1

CALCULATED PROPERTIES

• Acid pKa: 3.5152538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6759018
• LogD (pH = 7.4): -2.059687
• Log P: 1.3196632
• Molar Refractivity: 38.6323 cm^3
• Polarizability: 14.502595 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%