(5-Bromo-1,2-benzisothiazol-3-yl)(4-methylphenyl)methanone | 1207561-58-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (5-Bromo-1,2-benzisothiazol-3-yl)(4-methylphenyl)methanone
• 英文别名: (5-bromo-1,2-benzothiazol-3-yl)-(4-methylphenyl)methanone
• CAS: 1207561-58-7
• 化学式: C₁₅H₁₀BrNOS
• 分子量: 332.221
• InChiKey: UAABKLNYIRGUJG-UHFFFAOYSA-N

物化性质

• 沸点：
  405.5±43.0 °C(predicted)
• 密度：
  1.532±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  19.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  29.96
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (5-Bromo-1,2-benzisothiazol-3-yl)(4-methylphenyl)methanone 在 三乙基硅烷 、 三氟乙酸 作用下， 生成 5-bromo-3-(4-methylbenzyl)benzo[d]isothiazole
  参考文献：
  名称：

  Synthesis and SAR of Benzisothiazole- and Indolizine-β-d-glucopyranoside Inhibitors of SGLT2

  摘要：

  A series of benzisothiazole- and indolizine-beta-D-glucopyranoside inhibitors of human SGLT2 are described. The synthesis of the Clinked heterocyclic glucosides took advantage of a palladium-catalyzed cross-coupling reaction between a glucal boronate and the corresponding bromo heterocycle. The compounds have been evaluated for their human SGLT2 inhibition potential using cell-based functional transporter assays, and their structure activity relationships have been described Benzisothiazole-C-glucoside 16d was found to be an inhibitor of SGLT2 with an IC50 of 10 nM

  DOI：

  10.1021/ml900010b
• 作为产物：
  描述：

  5-bromo-N-methoxy-N-methylbenzo[d]isothiazole-3-carboxamide 、 对甲苯基溴化镁 以 四氢呋喃 为溶剂， 生成 (5-Bromo-1,2-benzisothiazol-3-yl)(4-methylphenyl)methanone
  参考文献：
  名称：

  Synthesis and SAR of Benzisothiazole- and Indolizine-β-d-glucopyranoside Inhibitors of SGLT2

  摘要：

  A series of benzisothiazole- and indolizine-beta-D-glucopyranoside inhibitors of human SGLT2 are described. The synthesis of the Clinked heterocyclic glucosides took advantage of a palladium-catalyzed cross-coupling reaction between a glucal boronate and the corresponding bromo heterocycle. The compounds have been evaluated for their human SGLT2 inhibition potential using cell-based functional transporter assays, and their structure activity relationships have been described Benzisothiazole-C-glucoside 16d was found to be an inhibitor of SGLT2 with an IC50 of 10 nM

  DOI：

  10.1021/ml900010b