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

• ChemBase ID: 25617
• Molecular Formular: C18H13Cl2NO2
• Molecular Mass: 346.20732
• Monoisotopic Mass: 345.03233402
• SMILES: c12nc(c(c(c1ccc(c2C)Cl)C(=O)O)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nc2c(c(c1C)C(=O)O)ccc(c2C)Cl
• InChI: InChI=1S/C18H13Cl2NO2/c1-9-14(20)7-6-13-15(18(22)23)10(2)16(21-17(9)13)11-4-3-5-12(19)8-11/h3-8H,1-2H3,(H,22,23)
• InChIKey: ZQVUXLKHKKUIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422181
• PubChem SID: 160988924
• PubChem CID: 4712158

CALCULATED PROPERTIES

• Acid pKa: 3.393428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9618776
• LogD (pH = 7.4): 2.6517277
• Log P: 6.0564914
• Molar Refractivity: 91.6917 cm^3
• Polarizability: 37.478386 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