2-((2,4-dinitrophenyl)sulphanyl)-5-bromobenzimidazole | 340739-76-6

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2-((2,4-dinitrophenyl)sulphanyl)-5-bromobenzimidazole
• 英文别名: 6-bromo-2-[(2,4-dinitrophenyl)sulfanyl]-1H-benzimidazole；6-bromo-2-(2,4-dinitrophenyl)sulfanyl-1H-benzimidazole
• CAS: 340739-76-6
• 化学式: C₁₃H₇BrN₄O₄S
• 分子量: 395.193
• InChiKey: JDADTKFTZRPNOW-UHFFFAOYSA-N

物化性质

• 沸点：
  613.6±65.0 °C(Predicted)
• 密度：
  1.91±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  146
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-((2,4-dinitrophenyl)sulphanyl)-5-bromobenzimidazole 在 potassium carbonate 、 三乙胺 、 1,3-二-叔丁基咪唑氯化物 作用下， 以 二氯甲烷 、 丙酮 、 甲苯 为溶剂， 反应 5.53h， 生成 4-[5-[[5-Bromo-2-(2,4-dinitrophenyl)sulfanylbenzimidazol-1-yl]methyl]-1,2-oxazol-3-yl]benzonitrile
  参考文献：
  名称：

  Regioselective synthesis of isoxazole–mercaptobenzimidazole hybrids and their in vivo analgesic and anti-inflammatory activity studies

  摘要：

  Regioselective synthesis of isoxazole-mercaptobenzimidazole hybrids and their efficiency in in vivo analgesic and anti-inflammatory activity was described. A comparison of structure-activity relationship for there compounds was also emphasized. (c) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.101
• 作为产物：
  描述：

  4-溴邻苯二胺 在 potassium hydroxide 、 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 3.0h， 生成 2-((2,4-dinitrophenyl)sulphanyl)-5-bromobenzimidazole
  参考文献：
  名称：

  Regioselective synthesis of isoxazole–mercaptobenzimidazole hybrids and their in vivo analgesic and anti-inflammatory activity studies

  摘要：

  Regioselective synthesis of isoxazole-mercaptobenzimidazole hybrids and their efficiency in in vivo analgesic and anti-inflammatory activity was described. A comparison of structure-activity relationship for there compounds was also emphasized. (c) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.101

文献信息

• Regioselective synthesis of isoxazole–mercaptobenzimidazole hybrids and their in vivo analgesic and anti-inflammatory activity studies
  作者：Shravankumar Kankala、Ranjith Kumar Kankala、Prasad Gundepaka、Niranjan Thota、Srinivas Nerella、Mohan Rao Gangula、Hanmanthu Guguloth、Mukkanti Kagga、Ravinder Vadde、Chandra Sekhar Vasam

  DOI：10.1016/j.bmcl.2012.12.101

  日期：2013.3

  Regioselective synthesis of isoxazole-mercaptobenzimidazole hybrids and their efficiency in in vivo analgesic and anti-inflammatory activity was described. A comparison of structure-activity relationship for there compounds was also emphasized. (c) 2013 Elsevier Ltd. All rights reserved.