4-chloro-5-hydroxypyridine-2-carboxylic acid

• ChemBase ID: 815049
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: OC(=O)c1cc(c(cn1)O)Cl
• Canonical SMILES: OC(=O)c1ncc(c(c1)Cl)O
• InChI: InChI=1S/C6H4ClNO3/c7-3-1-4(6(10)11)8-2-5(3)9/h1-2,9H,(H,10,11)
• InChIKey: WALCLKORLYGCNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-hydroxypyridine-2-carboxylic acid
• IUPAC Traditional name: 4-chloro-5-hydroxypyridine-2-carboxylic acid
• Synonyms: 4-chloro-5-hydroxypicolinic acid

Database IDs

• CAS Number: 1060804-56-9

CALCULATED PROPERTIES

• Acid pKa: 1.0563821
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67630196
• LogD (pH = 7.4): -2.3527358
• Log P: 0.27247488
• Molar Refractivity: 37.571 cm^3
• Polarizability: 14.466894 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%