6-chloro-4-hydroxypyridine-3-carboxylic acid

• ChemBase ID: 814087
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: OC(=O)c1c(cc(nc1)Cl)O
• Canonical SMILES: Oc1cc(Cl)ncc1C(=O)O
• InChI: InChI=1S/C6H4ClNO3/c7-5-1-4(9)3(2-8-5)6(10)11/h1-2H,(H,8,9)(H,10,11)
• InChIKey: IFLVSTFTAIRQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-hydroxypyridine-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-4-hydroxypyridine-3-carboxylic acid
• Synonyms: 6-chloro-4-hydroxynicotinic acid

Database IDs

• CAS Number: 162371-83-7

CALCULATED PROPERTIES

• Acid pKa: 3.4753141
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.43168178
• LogD (pH = 7.4): -1.7988167
• Log P: 1.5838128
• Molar Refractivity: 39.0043 cm^3
• Polarizability: 14.501368 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%