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

• ChemBase ID: 263235
• Molecular Formular: C17H11BrN2O2
• Molecular Mass: 355.18544
• Monoisotopic Mass: 354.0003896
• SMILES: c1(c2c(nc(/C=C/c3ccncc3)c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)/C=C/c1ccncc1)C(=O)O
• InChI: InChI=1S/C17H11BrN2O2/c18-12-2-4-16-14(9-12)15(17(21)22)10-13(20-16)3-1-11-5-7-19-8-6-11/h1-10H,(H,21,22)/b3-1+
• InChIKey: KKNHYSSJHQAITJ-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09047933
• PubChem SID: 164319145
• PubChem CID: 16775498

CALCULATED PROPERTIES

• Acid pKa: 3.5500073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3747003
• LogD (pH = 7.4): 0.839218
• Log P: 2.8319263
• Molar Refractivity: 87.7091 cm^3
• Polarizability: 34.244938 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): 4.273

Product Information

• Purity: 95%