6-bromo-2-[(E)-2-(5-methylfuran-2-yl)ethenyl]quinoline-4-carboxylic acid

• ChemBase ID: 262745
• Molecular Formular: C17H12BrNO3
• Molecular Mass: 358.18608
• Monoisotopic Mass: 357.00005525
• SMILES: c1(c2c(nc(/C=C/c3oc(cc3)C)c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)/C=C/c1ccc(o1)C)C(=O)O
• InChI: InChI=1S/C17H12BrNO3/c1-10-2-5-13(22-10)6-4-12-9-15(17(20)21)14-8-11(18)3-7-16(14)19-12/h2-9H,1H3,(H,20,21)/b6-4+
• InChIKey: DLVVELUANZSAAA-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-[(E)-2-(5-methylfuran-2-yl)ethenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-[(E)-2-(5-methylfuran-2-yl)ethenyl]quinoline-4-carboxylic acid
• Synonyms: 6-bromo-2-[(E)-2-(5-methylfuran-2-yl)ethenyl]quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD09042647
• PubChem SID: 164318655
• PubChem CID: 16770360

CALCULATED PROPERTIES

• Acid pKa: 3.5595336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4543567
• LogD (pH = 7.4): 1.0331984
• Log P: 4.3905463
• Molar Refractivity: 87.4066 cm^3
• Polarizability: 33.811886 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.445

Product Information

• Purity: 95%