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

• ChemBase ID: 262715
• Molecular Formular: C19H14BrNO3
• Molecular Mass: 384.22336
• Monoisotopic Mass: 383.01570531
• SMILES: c1(c2c(nc(/C=C/c3cc(OC)ccc3)c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: COc1cccc(c1)/C=C/c1nc2ccc(cc2c(c1)C(=O)O)Br
• InChI: InChI=1S/C19H14BrNO3/c1-24-15-4-2-3-12(9-15)5-7-14-11-17(19(22)23)16-10-13(20)6-8-18(16)21-14/h2-11H,1H3,(H,22,23)/b7-5+
• InChIKey: AULMKKDSDFPSRM-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044267
• PubChem SID: 164318625
• PubChem CID: 16771958

CALCULATED PROPERTIES

• Acid pKa: 3.56004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0369778
• LogD (pH = 7.4): 1.6157546
• Log P: 4.973067
• Molar Refractivity: 96.3292 cm^3
• Polarizability: 37.654648 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 287°C
• Hydrophobicity(logP): 5.689

Product Information

• Purity: 95%