5-chloro-1-chloromethyl-1H-1,2,3-benzotriazole | 54187-95-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并三唑类
• 英文名称: 5-chloro-1-chloromethyl-1H-1,2,3-benzotriazole
• 英文别名: 5-chloro-1-chloromethyl-1H-benzotriazole；5-Chlor-1-chlormethyl-1H-benzotriazol；5-chloro-1-(chloromethyl)-1H-benzo[d]-[1,2,3]triazole；5-chloro-1-(chloromethyl)benzotriazole
• CAS: 54187-95-0
• 化学式: C₇H₅Cl₂N₃
• 分子量: 202.043
• InChiKey: IFFHHNRFDNXJKI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  30.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5-chloro-1-chloromethyl-1H-1,2,3-benzotriazole 在 哌啶 、 乌洛托品 、 sodium hydroxide 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 17.0h， 生成 5-{4-[(5-chloro-1H-benzo[d][1,2,3]triazol-1-yl)-methoxy]-3-methoxybenzylidene}-2-thioxoimidazolidin-4-one
  参考文献：
  名称：

  Synthesis and Antitumor Evaluation of Novel Alkylated Hydantoin and Thiohydantoin Derivatives

  摘要：

  New alkylated hydantoin as well as 2-thiohydantoins were synthesized for broadening the library of compounds screened for antitumor activity. Antitumor activity of the new compounds was evaluated against breast cancer cell line (MCF-7) and demonstrated moderate to good activity.

  DOI：

  10.1134/s1070363219020294
• 作为产物：
  描述：

  1-hydroxymethyl-1H-1,2,3-benzotriazole 在 氯化亚砜 作用下， 生成 5-chloro-1-chloromethyl-1H-1,2,3-benzotriazole
  参考文献：
  名称：

  Synthesis and Antitumor Evaluation of Novel Alkylated Hydantoin and Thiohydantoin Derivatives

  摘要：

  New alkylated hydantoin as well as 2-thiohydantoins were synthesized for broadening the library of compounds screened for antitumor activity. Antitumor activity of the new compounds was evaluated against breast cancer cell line (MCF-7) and demonstrated moderate to good activity.

  DOI：

  10.1134/s1070363219020294

文献信息

• US7635181B2
  申请人：——

  公开号：US7635181B2

  公开（公告）日：2009-12-22
• Synthesis and Antitumor Evaluation of Novel Alkylated Hydantoin and Thiohydantoin Derivatives
  作者：A. H. Ahmed、A. Ebead、H. Afifi、A. A.-H. Abdel-Rahman

  DOI：10.1134/s1070363219020294

  日期：2019.2

  New alkylated hydantoin as well as 2-thiohydantoins were synthesized for broadening the library of compounds screened for antitumor activity. Antitumor activity of the new compounds was evaluated against breast cancer cell line (MCF-7) and demonstrated moderate to good activity.