6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinoline-4-carboxylic acid

• ChemBase ID: 262614
• Molecular Formular: C18H11Br2NO2
• Molecular Mass: 433.09344
• Monoisotopic Mass: 430.9156526
• SMILES: c1(c2c(nc(/C=C/c3ccc(Br)cc3)c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)/C=C/c1nc2ccc(cc2c(c1)C(=O)O)Br
• InChI: InChI=1S/C18H11Br2NO2/c19-12-4-1-11(2-5-12)3-7-14-10-16(18(22)23)15-9-13(20)6-8-17(15)21-14/h1-10H,(H,22,23)/b7-3+
• InChIKey: LJNOVKATCBQWMS-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinoline-4-carboxylic acid
• Synonyms: 6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD09047864
• PubChem SID: 164318524
• PubChem CID: 16775433

CALCULATED PROPERTIES

• Acid pKa: 3.560044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9634018
• LogD (pH = 7.4): 2.5421786
• Log P: 5.899491
• Molar Refractivity: 97.4888 cm^3
• Polarizability: 37.95418 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): 6.633

Product Information

• Purity: 95%