7-chloro-2-(2,5-dichlorophenyl)-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 25595
• Molecular Formular: C17H10Cl3NO2
• Molecular Mass: 366.6258
• Monoisotopic Mass: 364.97771161
• SMILES: c12nc(c3c(ccc(c3)Cl)Cl)cc(c1ccc(c2C)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl)Cl
• InChI: InChI=1S/C17H10Cl3NO2/c1-8-13(19)5-3-10-11(17(22)23)7-15(21-16(8)10)12-6-9(18)2-4-14(12)20/h2-7H,1H3,(H,22,23)
• InChIKey: IMAWAZYPLZKRDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(2,5-dichlorophenyl)-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 7-chloro-2-(2,5-dichlorophenyl)-8-methylquinoline-4-carboxylic acid
• Synonyms: 7-Chloro-2-(2,5-dichlorophenyl)-8-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422160
• PubChem SID: 160988902
• PubChem CID: 3918631

CALCULATED PROPERTIES

• Acid pKa: 3.5777285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.230251
• LogD (pH = 7.4): 2.7964225
• Log P: 6.1471143
• Molar Refractivity: 91.4553 cm^3
• Polarizability: 37.59388 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