8-chloro-2-(3-chlorophenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25532
• Molecular Formular: C16H9Cl2NO2
• Molecular Mass: 318.15416
• Monoisotopic Mass: 317.00103389
• SMILES: n1c2c(c(cc1c1cc(Cl)ccc1)C(=O)O)cccc2Cl
• Canonical SMILES: Clc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C16H9Cl2NO2/c17-10-4-1-3-9(7-10)14-8-12(16(20)21)11-5-2-6-13(18)15(11)19-14/h1-8H,(H,20,21)
• InChIKey: IVDWLWGPHBNIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(3-chlorophenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-chloro-2-(3-chlorophenyl)quinoline-4-carboxylic acid
• Synonyms: 8-Chloro-2-(3-chlorophenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422100
• PubChem SID: 160988839
• PubChem CID: 4023941

CALCULATED PROPERTIES

• Acid pKa: 3.5620117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0976255
• LogD (pH = 7.4): 1.6737133
• Log P: 5.0296483
• Molar Refractivity: 81.6093 cm^3
• Polarizability: 33.971287 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false