6-bromo-1-benzothiophene-2-carbaldehyde

• ChemBase编号: 53858
• 分子式: C9H5BrOS
• 平均质量: 241.1044
• 单一同位素质量: 239.92444778
• SMILES: c1(cc2c(s1)cc(cc2)Br)C=O
• Canonical SMILES: O=Cc1cc2c(s1)cc(cc2)Br
• InChI: InChI=1S/C9H5BrOS/c10-7-2-1-6-3-8(5-11)12-9(6)4-7/h1-5H
• InChIKey: CENQBZNSQSCMTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-1-benzothiophene-2-carbaldehyde
• IUPAC传统名: 6-bromo-1-benzothiophene-2-carbaldehyde
• 别名: 6-Bromo-benzo[b]thiophene-2-carbaldehyde; 6-Bromobenzo[b]thiophene-2-carboxaldehyde; 6-Bromobenzo[b]thiophene-2-carbaldehyde

登记号

• CAS号: 19075-45-7
• MDL号: MFCD09834665
• PubChem SID: 162058621
• PubChem CID: 56832309

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.462965
• LogD (pH = 7.4): 3.462965
• Log P: 3.462965
• 摩尔折射率: 53.389 cm^3
• 极化性: 21.161808 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - B680260

6-Bromobenzo[b]thiophene-2-carbaldehyde is an aryl-substituted isobenzofuran-1(3H)-one as an inhibitor of the lymphocyte pore-forming protein perforin.

参考文献

• Lieberman, J., et al.: Curr. Opin Immunol., 5, 513 (2003)
• Voskoboinik, I., et al.: J. Biol. Chem., 280, 8426 (2003)
• Voskoboinik, I., et al.: Immunol. Rev., 235, 35 (2003)
• Lyons, D., et al.: Bioorg. Med. Chem., 19, 4091 (2003)