4-(2-chloroethyl)-2-[5-2(chloroethyl)-2-hydroxybenzyl]-6-iodophenol | 1243680-29-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-(2-chloroethyl)-2-[5-2(chloroethyl)-2-hydroxybenzyl]-6-iodophenol
• CAS: 1243680-29-6
• 化学式: C₁₇H₁₇Cl₂IO₂
• 分子量: 451.131
• InChiKey: JKHCNQPSHZNEGT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.86
• 重原子数：
  22.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  40.46
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  4-(2-chloroethyl)-2-[5-2(chloroethyl)-2-hydroxybenzyl]-6-iodophenol 、 N,N-dibenzylpropargylamine 在 copper(l) iodide 、 四(三苯基膦)钯 、 三乙胺 作用下， 以 异丁酰胺 为溶剂， 反应 17.0h， 以49%的产率得到4-(2-chloroethyl)-2-((5-(2-chloroethyl)-2-((dibenzylamino)methyl)benzofuran-7-yl)methyl)phenol
  参考文献：
  名称：

  Development of chemical probes: Toward the mode of action of a methylene-linked di(aryl acetate) E1

  摘要：

  Analogues of the novel inhibitor of the PI3-K/PKB pathway, 2-[5-(2-chloroethyl)-2-acetoxy-benzyl]-4-(2-chloroethyl)-phenyl acetate (E1), have been prepared and preliminary SAR performed. This established that at least one of the chloroethyl para-substituents could be removed or modified and the ability to inhibit PKB/Akt activation retained. Synthetic methodologies were then developed to methylene-linked aryl acetates for use as molecular probes to identify the target of compound E1. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.06.017
• 作为产物：
  描述：

  2-[5-(2-chloroethyl)-2-hydroxybenzyl-4-(2-chloroethyl)]phenol 在 sodium hypochlorite 、 sodium iodide 、 sodium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 反应 0.75h， 以29%的产率得到4-(2-chloroethyl)-2-[5-2(chloroethyl)-2-hydroxybenzyl]-6-iodophenol
  参考文献：
  名称：

  Development of chemical probes: Toward the mode of action of a methylene-linked di(aryl acetate) E1

  摘要：

  Analogues of the novel inhibitor of the PI3-K/PKB pathway, 2-[5-(2-chloroethyl)-2-acetoxy-benzyl]-4-(2-chloroethyl)-phenyl acetate (E1), have been prepared and preliminary SAR performed. This established that at least one of the chloroethyl para-substituents could be removed or modified and the ability to inhibit PKB/Akt activation retained. Synthetic methodologies were then developed to methylene-linked aryl acetates for use as molecular probes to identify the target of compound E1. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.06.017