7-chloro-2-(4-chlorophenyl)-3,8-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 25615
• Molecular Formular: C18H13Cl2NO2
• Molecular Mass: 346.20732
• Monoisotopic Mass: 345.03233402
• SMILES: c12nc(c(c(c1ccc(c2C)Cl)C(=O)O)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc2c(c(c1C)C(=O)O)ccc(c2C)Cl
• InChI: InChI=1S/C18H13Cl2NO2/c1-9-14(20)8-7-13-15(18(22)23)10(2)16(21-17(9)13)11-3-5-12(19)6-4-11/h3-8H,1-2H3,(H,22,23)
• InChIKey: VMKRTBNGLFHQNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(4-chlorophenyl)-3,8-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 7-chloro-2-(4-chlorophenyl)-3,8-dimethylquinoline-4-carboxylic acid
• Synonyms: 7-Chloro-2-(4-chlorophenyl)-3,8-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422179
• PubChem SID: 160988922
• PubChem CID: 4712156

CALCULATED PROPERTIES

• Acid pKa: 3.3984141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.96195
• LogD (pH = 7.4): 2.651756
• Log P: 6.0564914
• Molar Refractivity: 91.6917 cm^3
• Polarizability: 37.47789 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