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

• ChemBase ID: 288778
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: O=C(O)c1c(O)cnc(Cl)c1
• Canonical SMILES: Clc1ncc(c(c1)C(=O)O)O
• InChI: InChI=1S/C6H4ClNO3/c7-5-1-3(6(10)11)4(9)2-8-5/h1-2,9H,(H,10,11)
• InChIKey: HRQRNMNNTRITIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060804-57-0
• PubChem SID: 180674309
• PubChem CID: 53350354

CALCULATED PROPERTIES

• Acid pKa: 3.3165734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5833538
• LogD (pH = 7.4): -1.8387588
• Log P: 1.5838128
• Molar Refractivity: 39.0043 cm^3
• Polarizability: 14.494136 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%