1-(4-氨基-3,5-二氯-苯基)-2-叔-丁基-d9-氨基-乙酮 | 129138-59-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1-(4-氨基-3,5-二氯-苯基)-2-叔-丁基-d9-氨基-乙酮
• 英文名称: 4-amino-α-D9-tert-butylamino-3,5-dichloroacetophenone
• 英文别名: 1-(4-Amino-3,5-dichloro-phenyl)-2-tert-butyl-d9-amino-ethanone；1-(4-amino-3,5-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]ethanone
• CAS: 129138-59-6
• 化学式: C₁₂H₁₆Cl₂N₂O
• 分子量: 284.106
• InChiKey: QWIQLKPBFDBNMD-GQALSZNTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  55.1
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  叔丁胺-D9 、 4-氨基-3,5-二氯-Α-溴代苯乙酮 以 氯仿 为溶剂， 反应 2.0h， 生成 1-(4-氨基-3,5-二氯-苯基)-2-叔-丁基-d9-氨基-乙酮
  参考文献：
  名称：

  Synthesis of deuterated clenbuterol

  摘要：

  The synthesis of D-9-clenbuterol (I) and D-3-clenbuterol (II) is described. D-9-clenbuterol (I) was prepared from 4-amino-alpha-bromo-3,5-dichloroacetophenone by reaction with D-9-tert-butylamine followed by reduction of the keto group with NaBH4. D-3-clenbuterol (II) was prepared from 4-amino-alpha-tert-butylamino-3,5-dichloroacetophenone by an exchange reaction of the alpha-hydrogens with deuterium followed by reduction of the keto group with NaBD4. The eventual products were characterized by mass spectrometry and NMR.

  DOI：

  10.1002/(sici)1099-1344(199611)38:11<1007::aid-jlcr918>3.0.co;2-4

文献信息

• EHRARDT, J. D., J. LABELL. COMPOUNDS AND RADIOPHARM., 28,(1990) N, C. 725-729
  作者：EHRARDT, J. D.

  DOI：——

  日期：——
• Synthesis of deuterated clenbuterol
  作者：Ole Jørgensen、Helge Egsgaard、Elfinn Larsen

  DOI：10.1002/(sici)1099-1344(199611)38:11<1007::aid-jlcr918>3.0.co;2-4

  日期：1996.11

  The synthesis of D-9-clenbuterol (I) and D-3-clenbuterol (II) is described. D-9-clenbuterol (I) was prepared from 4-amino-alpha-bromo-3,5-dichloroacetophenone by reaction with D-9-tert-butylamine followed by reduction of the keto group with NaBH4. D-3-clenbuterol (II) was prepared from 4-amino-alpha-tert-butylamino-3,5-dichloroacetophenone by an exchange reaction of the alpha-hydrogens with deuterium followed by reduction of the keto group with NaBD4. The eventual products were characterized by mass spectrometry and NMR.