2-chloro-3-hydroxypyridine-4-carboxylic acid

• ChemBase ID: 813343
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: OC(=O)c1c(c(ncc1)Cl)O
• Canonical SMILES: OC(=O)c1ccnc(c1O)Cl
• InChI: InChI=1S/C6H4ClNO3/c7-5-4(9)3(6(10)11)1-2-8-5/h1-2,9H,(H,10,11)
• InChIKey: OCZTVFQQUDHTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-hydroxypyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-3-hydroxypyridine-4-carboxylic acid
• Synonyms: 2-CHLORO-3-HYDROXYISONICOTINIC ACID

Database IDs

• CAS Number: 185423-02-3

CALCULATED PROPERTIES

• Acid pKa: 3.3197877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5806681
• LogD (pH = 7.4): -1.8620478
• Log P: 1.5838128
• Molar Refractivity: 39.0043 cm^3
• Polarizability: 14.516628 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%