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

• ChemBase ID: 262937
• Molecular Formular: C16H10BrNO3
• Molecular Mass: 344.1595
• Monoisotopic Mass: 342.98440519
• SMILES: c1(c2c(nc(/C=C/c3occc3)c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)/C=C/c1ccco1)C(=O)O
• InChI: InChI=1S/C16H10BrNO3/c17-10-3-6-15-13(8-10)14(16(19)20)9-11(18-15)4-5-12-2-1-7-21-12/h1-9H,(H,19,20)/b5-4+
• InChIKey: OQGPWKLAZNTGCO-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09048756
• PubChem SID: 164318847
• PubChem CID: 16776310

CALCULATED PROPERTIES

• Acid pKa: 3.5595324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2547956
• LogD (pH = 7.4): 0.83363706
• Log P: 4.1909847
• Molar Refractivity: 82.2569 cm^3
• Polarizability: 32.05605 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.946

Product Information

• Purity: 95%