2-(2-acetoxy-5-(2-chloroethyl)benzyl)-4-(3-(tert-butoxycarbonylamino)propyl)phenyl acetate | 1243680-48-9

• 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: 2-(2-acetoxy-5-(2-chloroethyl)benzyl)-4-(3-(tert-butoxycarbonylamino)propyl)phenyl acetate
• CAS: 1243680-48-9
• 化学式: C₂₇H₃₄ClNO₆
• 分子量: 504.023
• InChiKey: NOUMWCPCEDJBDZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.37
• 重原子数：
  35.0
• 可旋转键数：
  10.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  90.93
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  2-(2-acetoxy-5-(2-chloroethyl)benzyl)-4-(3-(tert-butoxycarbonylamino)propyl)phenyl acetate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成
  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-(2-acetoxy-5-(2-chloroethyl)benzyl)-4-(3-(tert-butoxycarbonylamino)prop-1-ynyl)phenyl acetate 在 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 为溶剂， 反应 72.0h， 以100%的产率得到2-(2-acetoxy-5-(2-chloroethyl)benzyl)-4-(3-(tert-butoxycarbonylamino)propyl)phenyl acetate
  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