2,6-dideuterio-N-(3,6-dideuterio-2-nitrophenyl)benzamide | 1019852-98-2

• 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: 2,6-dideuterio-N-(3,6-dideuterio-2-nitrophenyl)benzamide
• CAS: 1019852-98-2
• 化学式: C₁₃H₁₀N₂O₃
• 分子量: 246.202
• InChiKey: ARMSTQBMUHJXHU-YKVCKAMESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  74.9
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  鄰硝苯甲醯胺苯 在 [(COD)Ir(PPh₃)(1,3-bis(mesityl)imidazolin-2-ylidene)][PF₆] 氘 作用下， 以 二氯甲烷 为溶剂， 20.0 ℃ 、101.33 kPa 条件下， 反应 16.0h， 以96%的产率得到2,6-dideuterio-N-(3,6-dideuterio-2-nitrophenyl)benzamide
  参考文献：
  名称：

  高活性铱（I）配合物，用于催化氢同位素交换。

  摘要：

  已经开发出了用于制备具有庞大的N-杂环卡宾和膦配体的新型铱配合物的实用方便的方法。这些常规处理的配合物是定向氢同位素交换过程中的高活性催化剂。

  DOI：

  10.1039/b715938b

文献信息

• Highly active iridium(i) complexes for catalytic hydrogen isotope exchange
  作者：Jack A. Brown、Stephanie Irvine、Alan R. Kennedy、William J. Kerr、Shalini Andersson、Göran N. Nilsson

  DOI：10.1039/b715938b

  日期：——

  Practically convenient methods have been developed for the preparation of new iridium complexes, possessing bulky N-heterocyclic carbene and phosphine ligands; these routinely handled complexes are highly active catalysts within directed hydrogen isotope exchange processes.

  已经开发出了用于制备具有庞大的N-杂环卡宾和膦配体的新型铱配合物的实用方便的方法。这些常规处理的配合物是定向氢同位素交换过程中的高活性催化剂。
• The Synthesis of Highly Active Iridium(I) Complexes and their Application in Catalytic Hydrogen Isotope Exchange
  作者：Jack A. Brown、Alison R. Cochrane、Stephanie Irvine、William J. Kerr、Bhaskar Mondal、John A. Parkinson、Laura C. Paterson、Marc Reid、Tell Tuttle、Shalini Andersson、Göran N. Nilsson

  DOI：10.1002/adsc.201400730

  日期：2014.11.24

  AbstractA series of robust iridium(I) complexes bearing a sterically encumbered N‐heterocyclic carbene ligand, alongside a phosphine ligand, has been synthesised and investigated in hydrogen isotope exchange processes. These complexes have allowed isotope incorporation over a range of substrates with the use of practically convenient deuterium and tritium gas. Moreover, these active catalysts are capable of isotope incorporation to particularly high levels, whilst employing low catalyst loadings and in short reaction times. In addition to this, these new catalyst species have shown flexible levels of chemoselectivity, which can be altered by simple manipulation of preparative approaches. Furthermore, a number of industrially‐relevant drug molecules has also been labelled, including the sulfonamide containing drug, Celecoxib. Alongside detailed NMR experiments, initial mechanistic investigations have also been performed, providing insight into both substrate binding energies, and, more importantly, relative energies of key steps in the mechanistic cycle as part of the overall exchange process.magnified image