6-chloro-2-(4-chlorophenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25477
• Molecular Formular: C16H9Cl2NO2
• Molecular Mass: 318.15416
• Monoisotopic Mass: 317.00103389
• SMILES: c1(c2c(nc(c1)c1ccc(cc1)Cl)ccc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)O)Cl
• InChI: InChI=1S/C16H9Cl2NO2/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(18)5-6-14(12)19-15/h1-8H,(H,20,21)
• InChIKey: ICGJQZNTTPOWLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(4-chlorophenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-(4-chlorophenyl)quinoline-4-carboxylic acid
• Synonyms: 6-Chloro-2-(4-chlorophenyl)-4-quinolinecarboxylic acid

Database IDs

• CAS Number: 126088-20-8
• MDL Number: MFCD00034813
• PubChem SID: 160988784
• PubChem CID: 629101

CALCULATED PROPERTIES

• Acid pKa: 3.5572305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0918083
• LogD (pH = 7.4): 1.6717387
• Log P: 5.0296483
• Molar Refractivity: 81.6093 cm^3
• Polarizability: 33.944633 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 288 °C; 288°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%