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

• ChemBase ID: 25394
• Molecular Formular: C17H12BrNO2
• Molecular Mass: 342.18668
• Monoisotopic Mass: 341.00514063
• SMILES: n1c2c(c(cc1c1ccc(cc1)Br)C(=O)O)cccc2C
• Canonical SMILES: Brc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H12BrNO2/c1-10-3-2-4-13-14(17(20)21)9-15(19-16(10)13)11-5-7-12(18)8-6-11/h2-9H,1H3,(H,20,21)
• InChIKey: AXOVQGHAUJNNRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03420034
• PubChem SID: 160988701
• PubChem CID: 4671500

CALCULATED PROPERTIES

• Acid pKa: 3.5872242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1870131
• LogD (pH = 7.4): 1.7531285
• Log P: 5.103733
• Molar Refractivity: 84.6637 cm^3
• Polarizability: 34.63202 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