2-amino-4-[4-(2-iodoethyl)-phenyl]thiazole | 178914-42-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-amino-4-[4-(2-iodoethyl)-phenyl]thiazole
• 英文别名: 4-[4-(2-Iodoethyl)phenyl]-1,3-thiazol-2-amine
• CAS: 178914-42-6
• 化学式: C₁₁H₁₁IN₂S
• 分子量: 330.192
• InChiKey: FFMKHPBOESVZGD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  67.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-苯基-1,3,8-三唑螺环(4,5)十烷-4-酮 、 2-amino-4-[4-(2-iodoethyl)-phenyl]thiazole 以 乙腈 为溶剂， 反应 16.0h， 生成 8-{2-[4-(2-Amino-thiazol-4-yl)-phenyl]-ethyl}-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
  参考文献：
  名称：

  Parallel-compound synthesis: Methodology for accelerating drug discovery

  摘要：

  Parallel compound synthesis enables large numbers of individual compounds to be prepared simultaneously using semiautomated techniques. This fast and efficient methodology has an important role to play in accelerating lead optimisation and hence the whole drug discovery process. The potential of this strategy to rapidly optimise chemical leads and provide structure-activity relationship (SAR) information was demonstrated in two therapeutic areas, antiviral agents (herpes simplex virus), and neurokinin-2 receptor antagonists. Copyright (C) 1996 Elsevier Science Ltd.

  DOI：

  10.1016/0968-0896(96)00058-2
• 作为产物：
  描述：

  4-[4-(2-Chloroethyl)phenyl]-1,3-thiazol-2-amine 在 sodium iodide 作用下， 以 丁酮 为溶剂， 反应 16.0h， 以87%的产率得到2-amino-4-[4-(2-iodoethyl)-phenyl]thiazole
  参考文献：
  名称：

  Parallel-compound synthesis: Methodology for accelerating drug discovery

  摘要：

  Parallel compound synthesis enables large numbers of individual compounds to be prepared simultaneously using semiautomated techniques. This fast and efficient methodology has an important role to play in accelerating lead optimisation and hence the whole drug discovery process. The potential of this strategy to rapidly optimise chemical leads and provide structure-activity relationship (SAR) information was demonstrated in two therapeutic areas, antiviral agents (herpes simplex virus), and neurokinin-2 receptor antagonists. Copyright (C) 1996 Elsevier Science Ltd.

  DOI：

  10.1016/0968-0896(96)00058-2