4-chlorobutyric acid 3-diethylaminopropyl ester | 845526-60-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 4-chlorobutyric acid 3-diethylaminopropyl ester
• 英文别名: 3-(diethylamino)propyl 4-chlorobutanoate
• CAS: 845526-60-5
• 化学式: C₁₁H₂₂ClNO₂
• 分子量: 235.754
• InChiKey: PISXHUBBNPIOCS-UHFFFAOYSA-N

物化性质

• 沸点：
  305.5±22.0 °C(Predicted)
• 密度：
  1.015±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.28
• 重原子数：
  15.0
• 可旋转键数：
  9.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  29.54
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  4-chlorobutyric acid 3-diethylaminopropyl ester 在 potassium carbonate 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 192.0h， 生成 4-{4-[2-(2-Ethylsulfanyl-2,2-diphenyl-acetoxy)-ethyl]-piperazin-1-yl}-butyric acid 3-diethylamino-propyl ester
  参考文献：
  名称：

  Molecular modulation of muscarinic antagonists. Synthesis and affinity profile of 2,2-diphenyl-2-ethylthio-acetic acid esters designed to probe the binding site cavity

  摘要：

  The synthesis and preliminary pharmacological profile of a new series of muscarinic antagonists, derived from previously studied 2,2-diphenyl-2-ethylthio-acetic acid esters, are reported. The parent molecules were decorated with linkers of different length, carrying an amino group to catch a putative anionic function outside the recognition site of the receptor. It was hoped that the interception of this function would give molecules with higher potency and selectivity. The attempt has not been successful, but a new series of compounds with a peculiar pharmacological profile has been identified.

  DOI：

  10.1016/j.farmac.2004.08.003
• 作为产物：
  描述：

  3-二乙氨基-1-丙醇 、 4-氯丁酰氯 以 二氯甲烷 为溶剂， 反应 48.0h， 以100%的产率得到4-chlorobutyric acid 3-diethylaminopropyl ester
  参考文献：
  名称：

  Molecular modulation of muscarinic antagonists. Synthesis and affinity profile of 2,2-diphenyl-2-ethylthio-acetic acid esters designed to probe the binding site cavity

  摘要：

  The synthesis and preliminary pharmacological profile of a new series of muscarinic antagonists, derived from previously studied 2,2-diphenyl-2-ethylthio-acetic acid esters, are reported. The parent molecules were decorated with linkers of different length, carrying an amino group to catch a putative anionic function outside the recognition site of the receptor. It was hoped that the interception of this function would give molecules with higher potency and selectivity. The attempt has not been successful, but a new series of compounds with a peculiar pharmacological profile has been identified.

  DOI：

  10.1016/j.farmac.2004.08.003