6-bromo-2-(4-chlorophenyl)-3-methylquinoline-4-carboxylic acid

• ChemBase ID: 294550
• Molecular Formular: C17H11BrClNO2
• Molecular Mass: 376.63174
• Monoisotopic Mass: 374.96616828
• SMILES: O=C(c1c(C)c(c2ccc(Cl)cc2)nc2ccc(Br)cc12)O
• Canonical SMILES: Clc1ccc(cc1)c1nc2ccc(cc2c(c1C)C(=O)O)Br
• InChI: InChI=1S/C17H11BrClNO2/c1-9-15(17(21)22)13-8-11(18)4-7-14(13)20-16(9)10-2-5-12(19)6-3-10/h2-8H,1H3,(H,21,22)
• InChIKey: JQFFTGQICZEUKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(4-chlorophenyl)-3-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-(4-chlorophenyl)-3-methylquinoline-4-carboxylic acid
• Synonyms: 6-Bromo-2-(4-chlorophenyl)-3-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 438531-53-4
• PubChem SID: 180680081
• PubChem CID: 994000

CALCULATED PROPERTIES

• Acid pKa: 3.3751197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5916324
• LogD (pH = 7.4): 2.2975037
• Log P: 5.707778
• Molar Refractivity: 89.4685 cm^3
• Polarizability: 36.525475 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%