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

• ChemBase ID: 263157
• Molecular Formular: C17H11BrN2O2
• Molecular Mass: 355.18544
• Monoisotopic Mass: 354.0003896
• SMILES: c1(c2c(nc(/C=C/c3cnccc3)c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)/C=C/c1cccnc1)C(=O)O
• InChI: InChI=1S/C17H11BrN2O2/c18-12-4-6-16-14(8-12)15(17(21)22)9-13(20-16)5-3-11-2-1-7-19-10-11/h1-10H,(H,21,22)/b5-3+
• InChIKey: OMLWOMPGSDDIDN-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09050354
• PubChem SID: 164319067
• PubChem CID: 16777887

CALCULATED PROPERTIES

• Acid pKa: 3.5388157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2342944
• LogD (pH = 7.4): 0.70192623
• Log P: 2.8925176
• Molar Refractivity: 87.7091 cm^3
• Polarizability: 34.24622 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 335 - 337°C
• Hydrophobicity(logP): 4.273

Product Information

• Purity: 95%