2-chloro-3-hydroxyquinoline-4-carboxylic acid

• ChemBase ID: 64781
• Molecular Formular: C10H6ClNO3
• Molecular Mass: 223.61254
• Monoisotopic Mass: 223.00362074
• SMILES: c1ccc2c(c1)nc(c(c2C(=O)O)O)Cl
• Canonical SMILES: OC(=O)c1c(O)c(Cl)nc2c1cccc2
• InChI: InChI=1S/C10H6ClNO3/c11-9-8(13)7(10(14)15)5-3-1-2-4-6(5)12-9/h1-4,13H,(H,14,15)
• InChIKey: RPGQCGYSROBDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-hydroxyquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-3-hydroxyquinoline-4-carboxylic acid
• Synonyms: 2-Chloro-3-hydroxyquinoline-4-carboxylic acid

Database IDs

• CAS Number: 847547-91-5
• MDL Number: MFCD11706991
• PubChem SID: 162030520
• PubChem CID: 12181168

CALCULATED PROPERTIES

• Acid pKa: 3.2893753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7661534
• LogD (pH = 7.4): -0.47184142
• Log P: 2.9591398
• Molar Refractivity: 55.0825 cm^3
• Polarizability: 21.855328 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false