6-chloro-5-hydroxypyridine-3-carboxylic acid

• ChemBase ID: 801328
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: OC(=O)c1cc(c(nc1)Cl)O
• Canonical SMILES: OC(=O)c1cnc(c(c1)O)Cl
• InChI: InChI=1S/C6H4ClNO3/c7-5-4(9)1-3(2-8-5)6(10)11/h1-2,9H,(H,10,11)
• InChIKey: ADPSGDNEIGPGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-hydroxypyridine-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-5-hydroxypyridine-3-carboxylic acid
• Synonyms: 6-CHLORO-5-HYDROXYNICOTINIC ACID

Database IDs

• CAS Number: 1211531-26-8

CALCULATED PROPERTIES

• Acid pKa: 3.7090237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8621201
• LogD (pH = 7.4): -2.6795273
• Log P: 0.93381286
• Molar Refractivity: 39.0043 cm^3
• Polarizability: 14.51732 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%