2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 25436
• Molecular Formular: C18H14BrNO2
• Molecular Mass: 356.21326
• Monoisotopic Mass: 355.02079069
• SMILES: n1c2c(c(cc1c1ccc(cc1)Br)C(=O)O)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1ccc(cc1)Br)C(=O)O
• InChI: InChI=1S/C18H14BrNO2/c1-10-7-11(2)17-14(8-10)15(18(21)22)9-16(20-17)12-3-5-13(19)6-4-12/h3-9H,1-2H3,(H,21,22)
• InChIKey: GBORHFHYPAQPQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylic acid
• Synonyms: 2-(4-Bromophenyl)-6,8-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03075244
• PubChem SID: 160988743
• PubChem CID: 997453

CALCULATED PROPERTIES

• Acid pKa: 3.6026037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7128346
• LogD (pH = 7.4): 2.2709448
• Log P: 5.6171546
• Molar Refractivity: 89.7049 cm^3
• Polarizability: 36.392967 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