2-(3,4-dichlorophenyl)quinoline-4-carboxylic acid

• ChemBase ID: 14120
• Molecular Formular: C16H9Cl2NO2
• Molecular Mass: 318.15416
• Monoisotopic Mass: 317.00103389
• SMILES: c1(cc(nc2c1cccc2)c1cc(c(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H9Cl2NO2/c17-12-6-5-9(7-13(12)18)15-8-11(16(20)21)10-3-1-2-4-14(10)19-15/h1-8H,(H,20,21)
• InChIKey: METUEFNOMUIMQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)quinoline-4-carboxylic acid
• Synonyms: 2-(3,4-Dichlorophenyl)-4-quinolinecarboxylic acid

Database IDs

• CAS Number: 148887-61-0
• MDL Number: MFCD01414694
• PubChem SID: 160977427
• PubChem CID: 695258

CALCULATED PROPERTIES

• Acid pKa: 3.5627203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0969417
• LogD (pH = 7.4): 1.673485
• Log P: 5.0296483
• Molar Refractivity: 81.6093 cm^3
• Polarizability: 33.9799 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