2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 25537
• Molecular Formular: C17H11BrClNO2
• Molecular Mass: 376.63174
• Monoisotopic Mass: 374.96616828
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C17H11BrClNO2/c1-9-14(19)7-6-12-13(17(21)22)8-15(20-16(9)12)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,21,22)
• InChIKey: XWTCJMYTDLEKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylic acid
• Synonyms: 2-(4-Bromophenyl)-7-chloro-8-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422104
• PubChem SID: 160988844
• PubChem CID: 4514016

CALCULATED PROPERTIES

• Acid pKa: 3.580079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7918267
• LogD (pH = 7.4): 2.357411
• Log P: 5.707778
• Molar Refractivity: 89.4685 cm^3
• Polarizability: 36.529552 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