ethyl 2-[3-(2-cyanoethoxy)phenyl]acetate | 197914-93-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: ethyl 2-[3-(2-cyanoethoxy)phenyl]acetate
• CAS: 197914-93-5
• 化学式: C₁₃H₁₅NO₃
• 分子量: 233.267
• InChiKey: CBEHXGLVMMBOHU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.08
• 重原子数：
  17.0
• 可旋转键数：
  6.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  59.32
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  ethyl 2-[3-(2-cyanoethoxy)phenyl]acetate 在 甲酸 、 PPA 作用下， 生成 2-(4-Oxo-2,3-dihydrochromen-7-yl)acetic acid
  参考文献：
  名称：

  3-Substituted-4-hydroxy-7-chromanylacetic acid derivatives as antagonists of the leukotriene B4 (LTB4) receptor

  摘要：

  The SAR of a series of 7-chromanylacetic acids has been investigated with the aim of identifying potent and selective LTB4 receptor antagonists. We found optimal activity in derivatives with alpha,alpha-disubstitution on the acetic acid and a C-4 hydroxy group and a C-3 lipophilic group on the chromane ring. CP-105696 (43), which contains a 4-phenylbenzyl C-3 substituent, was selected for development. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00414-9
• 作为产物：
  描述：

  乙醇 、 3-羟基苯乙酸 、 丙烯腈 在 氢气 作用下， 生成 ethyl 2-[3-(2-cyanoethoxy)phenyl]acetate
  参考文献：
  名称：

  3-Substituted-4-hydroxy-7-chromanylacetic acid derivatives as antagonists of the leukotriene B4 (LTB4) receptor

  摘要：

  The SAR of a series of 7-chromanylacetic acids has been investigated with the aim of identifying potent and selective LTB4 receptor antagonists. We found optimal activity in derivatives with alpha,alpha-disubstitution on the acetic acid and a C-4 hydroxy group and a C-3 lipophilic group on the chromane ring. CP-105696 (43), which contains a 4-phenylbenzyl C-3 substituent, was selected for development. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00414-9