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

• ChemBase ID: 262610
• Molecular Formular: C19H14BrNO2
• Molecular Mass: 368.22396
• Monoisotopic Mass: 367.02079069
• SMILES: c1(c2c(nc(/C=C/c3c(C)cccc3)c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)/C=C/c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H14BrNO2/c1-12-4-2-3-5-13(12)6-8-15-11-17(19(22)23)16-10-14(20)7-9-18(16)21-15/h2-11H,1H3,(H,22,23)/b8-6+
• InChIKey: DHHUOFDWNDPKDE-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044667
• PubChem SID: 164318520
• PubChem CID: 16772352

CALCULATED PROPERTIES

• Acid pKa: 3.5600386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7080698
• LogD (pH = 7.4): 2.286847
• Log P: 5.6441593
• Molar Refractivity: 94.9072 cm^3
• Polarizability: 36.879597 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 6.269

Product Information

• Purity: 95%