6-chloro-2-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 800949
• Molecular Formular: C10H6ClNO3
• Molecular Mass: 223.61254
• Monoisotopic Mass: 223.00362074
• SMILES: c1cc2c(cc1Cl)cc(c(n2)O)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)cc(c(n2)O)C(=O)O
• InChI: InChI=1S/C10H6ClNO3/c11-6-1-2-8-5(3-6)4-7(10(14)15)9(13)12-8/h1-4H,(H,12,13)(H,14,15)
• InChIKey: XCWIXLMCHFBXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-hydroxyquinoline-3-carboxylic acid
• Synonyms: 6-Chloro-2-hydroxy-quinoline-3-carboxylic acid

Database IDs

• CAS Number: 86209-35-0

CALCULATED PROPERTIES

• Acid pKa: 3.4804502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3227454
• LogD (pH = 7.4): -0.047780644
• Log P: 3.3334203
• Molar Refractivity: 54.3347 cm^3
• Polarizability: 21.771555 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%