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

• ChemBase ID: 24667
• Molecular Formular: C16H9Cl2NO2
• Molecular Mass: 318.15416
• Monoisotopic Mass: 317.00103389
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C16H9Cl2NO2/c17-9-5-6-11(13(18)7-9)15-8-12(16(20)21)10-3-1-2-4-14(10)19-15/h1-8H,(H,20,21)
• InChIKey: BMLWDSDCNDDYFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01459893
• PubChem SID: 160987974
• PubChem CID: 673720

CALCULATED PROPERTIES

• Acid pKa: 3.561976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0961733
• LogD (pH = 7.4): 1.673223
• Log P: 5.0296483
• Molar Refractivity: 81.6093 cm^3
• Polarizability: 33.96441 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