N-3,4-dimethoxyphen(1,1-2H2)ethyl trifluoroacetamide | 152561-86-9

• 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: N-3,4-dimethoxyphen(1,1-2H2)ethyl trifluoroacetamide
• 英文别名: N-[1,1-dideuterio-2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
• CAS: 152561-86-9
• 化学式: C₁₂H₁₄F₃NO₃
• 分子量: 279.227
• InChiKey: RIULCRYOMGKNSV-NCYHJHSESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  47.6
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  N-3,4-dimethoxyphen(1,1-2H2)ethyl trifluoroacetamide 在 ammonium hydroxide 、 12-冠醚-4 、 sodium hydride 作用下， 以 甲醇 为溶剂， 反应 54.0h， 生成 N-(2H3)methyl-3,4-dimethoxyphen(1,1-2H2)ethylamine
  参考文献：
  名称：

  Deuterated analogs of verapamil and nifedipine. Synthesis and biological activity

  摘要：

  The preparations of various deuterium analogs of verapamil and nifedipine have been described. Deuterium is incorporated at specific positions in the molecules in 97% isotopic purity. The deuterated analogs 1d of verapamil and 2d of nifedipine lowered blood pressure in spontaneously hypertensive rats with a profile that was, for the most part. similar to the parent compounds. It was therefore concluded that deuterium substitutions fail to significantly alter the metabolism of verapamil or nifedipine in vivo.

  DOI：

  10.1016/0223-5234(93)90142-2
• 作为产物：
  描述：

  3,4-二甲氧基苯乙腈 在 aluminium hydride 作用下， 以 四氢呋喃 、 苯 为溶剂， 反应 32.5h， 生成 N-3,4-dimethoxyphen(1,1-2H2)ethyl trifluoroacetamide
  参考文献：
  名称：

  Deuterated analogs of verapamil and nifedipine. Synthesis and biological activity

  摘要：

  The preparations of various deuterium analogs of verapamil and nifedipine have been described. Deuterium is incorporated at specific positions in the molecules in 97% isotopic purity. The deuterated analogs 1d of verapamil and 2d of nifedipine lowered blood pressure in spontaneously hypertensive rats with a profile that was, for the most part. similar to the parent compounds. It was therefore concluded that deuterium substitutions fail to significantly alter the metabolism of verapamil or nifedipine in vivo.

  DOI：

  10.1016/0223-5234(93)90142-2