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

• ChemBase ID: 262862
• Molecular Formular: C20H17BrN2O2
• Molecular Mass: 397.26518
• Monoisotopic Mass: 396.04733979
• SMILES: c1(c2c(nc(/C=C/c3ccc(N(C)C)cc3)c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)/C=C/c1ccc(cc1)N(C)C)C(=O)O
• InChI: InChI=1S/C20H17BrN2O2/c1-23(2)16-8-4-13(5-9-16)3-7-15-12-18(20(24)25)17-11-14(21)6-10-19(17)22-15/h3-12H,1-2H3,(H,24,25)/b7-3+
• InChIKey: BOMWVNAYFIBSPG-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09042793
• PubChem SID: 164318772
• PubChem CID: 16770511

CALCULATED PROPERTIES

• Acid pKa: 3.5337791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.261894
• LogD (pH = 7.4): 1.8920358
• Log P: 3.8589742
• Molar Refractivity: 104.2946 cm^3
• Polarizability: 39.94045 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): 5.935

Product Information

• Purity: 95%