6-bromo-2-[(E)-2-(3-methylphenyl)ethenyl]quinoline-4-carboxylic acid

• ChemBase ID: 262611
• Molecular Formular: C19H14BrNO2
• Molecular Mass: 368.22396
• Monoisotopic Mass: 367.02079069
• SMILES: c1(c2c(nc(/C=C/c3cc(ccc3)C)c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)/C=C/c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C19H14BrNO2/c1-12-3-2-4-13(9-12)5-7-15-11-17(19(22)23)16-10-14(20)6-8-18(16)21-15/h2-11H,1H3,(H,22,23)/b7-5+
• InChIKey: VHNWYAOIBBMQHU-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-[(E)-2-(3-methylphenyl)ethenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-[(E)-2-(3-methylphenyl)ethenyl]quinoline-4-carboxylic acid
• Synonyms: 6-bromo-2-[(E)-2-(3-methylphenyl)ethenyl]quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD09043780
• PubChem SID: 164318521
• PubChem CID: 16771483

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.7080705
• LogD (pH = 7.4): 2.2868474
• Log P: 5.6441593
• Molar Refractivity: 94.9072 cm^3
• Polarizability: 36.879406 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 3.5600438
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 6.269

Product Information

• Purity: 95%