1-(4-氯-苄基)-1H-苯并咪唑-2-硫醇 | 100622-93-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 中文名称: 1-(4-氯-苄基)-1H-苯并咪唑-2-硫醇
• 英文名称: 1-(4-chlorobenzyl)-1H-benzimidazole-2-thiol
• 英文别名: 3-[(4-chlorophenyl)methyl]-1H-benzimidazole-2-thione
• CAS: 100622-93-3
• 化学式: C₁₄H₁₁ClN₂S
• mdl: MFCD03670986
• 分子量: 274.774
• InChiKey: YCOVCAYEBVTXBM-UHFFFAOYSA-N

物化性质

• 沸点：
  423.5±47.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  47.4
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT

反应信息

• 作为反应物：
  描述：

  4-溴乙基苯乙酸甲酯 、 1-(4-氯-苄基)-1H-苯并咪唑-2-硫醇 在 caesium carbonate 作用下， 以 乙腈 为溶剂， 生成 {4-[1-(4-Chloro-benzyl)-1H-benzoimidazol-2-ylsulfanylmethyl]-phenyl}-acetic acid methyl ester
  参考文献：
  名称：

  Benzimidazoles as new potent and selective DP antagonists for the treatment of allergic rhinitis

  摘要：

  A series of 2-substituted N-benzyl benzimidazole containing molecules has been synthesized and its structure-activity relationship for the human DP receptor has been evaluated. Selective DP antagonists with nanomolar potency for the DP receptor were identified in this novel series of benzimidazoles. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.005
• 作为产物：
  描述：

  2-氯苯并咪唑 在 乙醇 、 sodium hydride 、 potassium thioacetate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-(4-氯-苄基)-1H-苯并咪唑-2-硫醇
  参考文献：
  名称：

  Benzimidazoles as new potent and selective DP antagonists for the treatment of allergic rhinitis

  摘要：

  A series of 2-substituted N-benzyl benzimidazole containing molecules has been synthesized and its structure-activity relationship for the human DP receptor has been evaluated. Selective DP antagonists with nanomolar potency for the DP receptor were identified in this novel series of benzimidazoles. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.005

文献信息

• Knobloch et al., Archiv der Pharmazie, 1958, vol. 291, p. 113,114
  作者：Knobloch et al.

  DOI：——

  日期：——
• Benzimidazoles as new potent and selective DP antagonists for the treatment of allergic rhinitis
  作者：Christian Beaulieu、Zhaoyin Wang、Danielle Denis、Gillian Greig、Sonia Lamontagne、Gary O'Neill、Deborah Slipetz、Jennifer Wang

  DOI：10.1016/j.bmcl.2004.04.005

  日期：2004.6

  A series of 2-substituted N-benzyl benzimidazole containing molecules has been synthesized and its structure-activity relationship for the human DP receptor has been evaluated. Selective DP antagonists with nanomolar potency for the DP receptor were identified in this novel series of benzimidazoles. (C) 2004 Elsevier Ltd. All rights reserved.