<(2,2,2-D3)ethyl>amine | 6118-19-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: <(2,2,2-D3)ethyl>amine
• 英文别名: ethyl-2,2,2-d3-amine；1.1.1-Trideuterio-aethylamin；2,2,2-d3-Ethylamin；2,2,2-Trideuterio-aethylamin；2,2,2-trideuterio-ethylamine；Ethylamin-2-C-d3；Ethylamine-2,2,2-d3；2,2,2-trideuterioethanamine
• CAS: 6118-19-0
• 化学式: C₂H₇N
• 分子量: 48.0605
• InChiKey: QUSNBJAOOMFDIB-FIBGUPNXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  <(2,2,2-D3)ethyl>amine 、 碘乙烷 反应 0.5h， 生成 ethyl<(2,2,2-D3)ethyl>amine hydroiodide
  参考文献：
  名称：

  Raftery, Mark J.; Bowie, John H., Australian Journal of Chemistry, 1988, vol. 41, # 9, p. 1477 - 1489

  摘要：

  DOI：
• 作为产物：
  描述：

  2-(ethyl-2,2,2-d3)isoindoline-1,3-dione 在 氢氧化钾 作用下， 生成 <(2,2,2-D3)ethyl>amine
  参考文献：
  名称：

  Raftery, Mark J.; Bowie, John H., Australian Journal of Chemistry, 1988, vol. 41, # 9, p. 1477 - 1489

  摘要：

  DOI：

文献信息

• Gas-Phase Chemistry of Protonated Ethylamine:  A Mass Spectrometric and Molecular Orbital Study
  作者：Guy Bouchoux、Feyçal Djazi、Minh Tho Nguyen、Jeanine Tortajada

  DOI：10.1021/jp951197y

  日期：1996.1.1

  spectrometric techniques and molecular orbital calculations. Metastable dissociations of various deuterated species demonstrate that the loss of ethene from 1 involves specifically a transfer of a hydrogen atom from the methyl to the NH2 group. A very limited scrambling (4%) of the hydrogen atoms of the ethyl moiety is observed. Ab initio molecular orbital calculations have been performed at the M

  质子化乙胺[CH 3 CH 2 NH 3 ] +，1的单分子解离已通过质谱技术和分子轨道计算进行了研究。各种氘代物种的亚稳态解离表明，乙烯从1的损失特别涉及氢原子从甲基到NH 2的转移。观察到乙基部分氢原子的加扰非常有限（4％）。从头计算分子轨道的计算已在MP4SDTQ / 6-311G ** // MP2 / 6-31G * + ZPE的理论水平进行，以检查离子单分子解离的机理1。看起来1在决定异构化成质子结合的复合物[C 2 H 4 ···NH 4 ] +，2之后，失去一个乙烯分子。边际氢争夺是由于第二个松散结合的，包含乙基阳离子和氨分子的[1,2-H]移位引起的，该络合物是[C 2 H 5 ···NH 3 ] +，3。
• Investigations into the mechanism of the liquid-phase hydrogenation of nitriles over Raney-Co catalysts
  作者：P SCHARRINGER、T MULLER、J LERCHER

  DOI：10.1016/j.jcat.2007.10.008

  日期：2008.1.1

  The co-hydrogenation of acetonitrile and butyronitrile over Raney-Co was investigated in order to obtain insight into the mechanism underlying the formation of secondary amines. Acetonitrile was reduced much faster to the corresponding primary amine due to stronger adsorption on the catalyst surface. In parallel, dialkylimines were formed and subsequently converted to secondary amines. It is suggested that the dialkylimines are formed by reaction of partially hydrogenated intermediate species on the cobalt surface with amines. In this respect, n-butylamine was found to react much faster than ethylamine. The stronger inductive effect of the butyl chain is thought to facilitate nucleophilic attack of the amine at the alpha-C-atom of the surface species. By comparing the C-2 and C-4 balance for dialkylimines and dialkylamines, it was found that direct hydrogenation of the dialkylimine cannot be the only way of dialkylarnine formation. Instead, it is suggested that alkyl group transfer occurs by reaction of a monoalkylamine with a dialkylimine and cross-transfer between two dialkylimines. (C) 2007 Elsevier Inc. All rights reserved.
• Raftery, Mark J.; Bowie, John H., Australian Journal of Chemistry, 1988, vol. 41, # 9, p. 1477 - 1489
  作者：Raftery, Mark J.、Bowie, John H.

  DOI：——

  日期：——