<(1,1-D2)ethyl>amine | 17616-23-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: <(1,1-D2)ethyl>amine
• 英文别名: 1,1-d2-Ethylamine；1,1-dideuterio-ethylamine；1-Amino-1,1-dideuterio-aethan；1,1-Dideuterio-aethylamin；Aethylamin (Methylen-C-deuteriert)；Aethylamin-α.α'-d2；Ethan-1,1-d2-amine；1,1-dideuterioethanamine
• CAS: 17616-23-8
• 化学式: C₂H₇N
• 分子量: 47.0684
• InChiKey: QUSNBJAOOMFDIB-CBTSVUPCSA-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：

  <(1,1-D2)ethyl>amine 、 碘乙烷-1,1-d2 反应 0.5h， 以0.52 g的产率得到di<(1,1-D2)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：

  N-<1-2D>Ethylphthalimid 在 氢氧化钾 作用下， 以57%的产率得到<(1,1-D2)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。
• Tandem mass spectrometric approaches for the analysis of alkylguanines in human urine
  作者：J. R. Cushnir、S. Naylor、J. H. Lamb、P. B. Farmer

  DOI：10.1002/oms.1210280514

  日期：1993.5

  AbstractHuman exposure to carcinogenic alkylating agents can lead to the formation of covalently bound adducts in DNA, some of which are excreted in urine as alkylated purines following DNA degradation and repair. Tandem mass spectrometric methods have been developed for the qualitative and quantitative determination of such alkylpurines in human urine. Short‐chain alkyl‐ and hydroxyalkylguanines have been synthesized with the substituents at theN‐7‐,O6‐ andN2‐positions of guanine. Examination of the product ion scans of their molecular ions (electron impact (EI) ionization) revealed that the ion atm/z151, [guanine]+, was common to all of the alkylguanines studied, with the exception of the methylated analogues. Precursor ion scans of this ion on partially purified human urine extracts showed the presence of several ions (e.g.m/z179, 195) which were consistent with molecular ions for alkylguanines. The presence of these and other constituents was confirmed by product ion spectra of molecular ions (EI and fast atom bombardment), and by high‐performance liquid chromatographic separation prior to tandem mass spectrometry (MS/MS). Evidence was obtained for the presence ofN‐7‐methyl‐,N2‐dimethyl‐,N2‐dimethyl‐,N2‐ethyl‐ andN‐7‐(2‐hydroxyethyl)guanine. Quantitative methods were established for these five alkyl guanines using gas chromatography mass spectrometry (GC/MS) and GC/MS/MS. Deuterated internal standards were synthesized and added to the urine prior to extraction of alkylpurines by Sep‐Pak cartridge chromatography. The products were converted into theirtert‐butyldimethylsilyl derivatives and analysed by selected ion monitoring (SIM) of [M – 57]+or by multiple reaction monitoring (MRM) of the fragmentation M+˙→ [M – 57]+. The MRM method yielded values forN‐7‐methylguanine of 2.57 ± S.D. 1.32 mg day−1(n= 6),N2‐methylguanine of 0.31 ± 0.10 mg day−1(n= 10) andN2‐dimethylguanine of 0.21 ± 0.23 mg day−1(n= 10).N2‐Ethyl‐ andN‐7‐(2‐hydroxyethyl)guanine could only be detected by SIM at levels of ∼0.5 and 2 μg day−1, respectively. The MRM analyses, although inherently less sensitive than the SIM analyses, exhibit greater selectivity and consequently fewer contaminant ions.