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

• ChemBase ID: 262744
• Molecular Formular: C16H10BrNO2S
• Molecular Mass: 360.2251
• Monoisotopic Mass: 358.96156157
• SMILES: c1(c2c(nc(/C=C/c3sccc3)c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)/C=C/c1cccs1)C(=O)O
• InChI: InChI=1S/C16H10BrNO2S/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: SJOZRJUFOKUWMW-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09043815
• PubChem SID: 164318654
• PubChem CID: 16771516

CALCULATED PROPERTIES

• Acid pKa: 3.5598142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1074896
• LogD (pH = 7.4): 1.6862929
• Log P: 5.0436196
• Molar Refractivity: 86.7559 cm^3
• Polarizability: 33.83063 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.416

Product Information

• Purity: 95%