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

• ChemBase ID: 289274
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: O=C(O)c1c(O)nc(Cl)cc1
• Canonical SMILES: Oc1nc(Cl)ccc1C(=O)O
• InChI: InChI=1S/C6H4ClNO3/c7-4-2-1-3(6(10)11)5(9)8-4/h1-2H,(H,8,9)(H,10,11)
• InChIKey: HLXITPCEBVXBDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38076-76-5
• MDL Number: MFCD18343615
• PubChem SID: 180674805
• PubChem CID: 18956550

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16248094
• LogD (pH = 7.4): -1.2045025
• Log P: 2.1782703
• Molar Refractivity: 39.3178 cm^3
• Polarizability: 14.506309 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.4749043

PROPERTIES

Product Information

• Purity: 95+%