Ethyl 2-[4-(2-chloroethoxy)-3-methoxyphenyl]acetate | 1369499-18-2

• 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-[4-(2-chloroethoxy)-3-methoxyphenyl]acetate
• CAS: 1369499-18-2
• 化学式: C₁₃H₁₇ClO₄
• 分子量: 272.729
• InChiKey: OLIMZFJNYIEVSQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  18
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  44.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Ethyl 2-[4-(2-chloroethoxy)-3-methoxyphenyl]acetate 在 sodium azide 、 四丁基溴化铵 、 水 、 sodium hydride 、 potassium iodide 、 sodium hydroxide 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 9.0h， 生成 2-[4-(2-Azidoethoxy)-3-methoxyphenyl]propanoic acid
  参考文献：
  名称：

  The SAR analysis of TRPV1 agonists with the α-methylated B-region

  摘要：

  A series of TRPV1 agonists with amide, reverse amide, and thiourea groups in the B-region and their corresponding alpha-methylated analogues were investigated. Whereas the alpha-methylation of the amide B-region enhanced the binding affinities and potencies as agonists, that of the reverse amide and thiourea led to a reduction in receptor affinity. The analysis indicated that proper hydrogen bonding as well as steric effects in the B-region are critical for receptor binding. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.06.059
• 作为产物：
  描述：

  高香草酸 在 硫酸 、 potassium carbonate 作用下， 以 丙酮 为溶剂， 生成 Ethyl 2-[4-(2-chloroethoxy)-3-methoxyphenyl]acetate
  参考文献：
  名称：

  The SAR analysis of TRPV1 agonists with the α-methylated B-region

  摘要：

  A series of TRPV1 agonists with amide, reverse amide, and thiourea groups in the B-region and their corresponding alpha-methylated analogues were investigated. Whereas the alpha-methylation of the amide B-region enhanced the binding affinities and potencies as agonists, that of the reverse amide and thiourea led to a reduction in receptor affinity. The analysis indicated that proper hydrogen bonding as well as steric effects in the B-region are critical for receptor binding. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.06.059