1-13C-phenylethylamine | 67519-19-1

• 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: 1-13C-phenylethylamine
• 英文别名: 1-<13C>-Phenaethylamin；[α-¹³C]phenethylamine；Phenethyl-1-13C-amine, 99 atom % 13C；2-phenyl(113C)ethanamine
• CAS: 67519-19-1
• 化学式: C₈H₁₁N
• 分子量: 122.171
• InChiKey: BHHGXPLMPWCGHP-CDYZYAPPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 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：

  1-13C-phenylethylamine 在 palladium on activated charcoal 环己烯 作用下， 以 甲苯 为溶剂， 生成 3-13C-isoquinoline
  参考文献：
  名称：

  Unexpected structural integrity of gas phase isoquinoline cations that eliminate HCN

  摘要：

  Abstract13C labelling has been used to study isoquinoline molecular ions undergoing breakdown by HCN elimination in a mass spectrometer. For otherwise stable ions caused to fragment by collisional activation, there is no skeletal rearrangement prior to HCN loss. Of the ions formed by 70 eV electron impact, 69% of those which fragment in the ion source by HCN loss retain their structural integrity, as do 44% of the metastable ions. Of the ions that eliminate HCN without prior arrangement, approximately two‐thirds eliminate C‐1 and one‐third eliminate C‐3. Critical energies are reported for the elimination of HCN from pyridine and isoquinoline molecular ions.

  DOI：

  10.1002/oms.1210180308
• 作为产物：
  描述：

  苯乙腈-氰基-13C 在 sodium trifluoroacetoxy borohydride 作用下， 生成 1-13C-phenylethylamine
  参考文献：
  名称：

  Unexpected structural integrity of gas phase isoquinoline cations that eliminate HCN

  摘要：

  Abstract13C labelling has been used to study isoquinoline molecular ions undergoing breakdown by HCN elimination in a mass spectrometer. For otherwise stable ions caused to fragment by collisional activation, there is no skeletal rearrangement prior to HCN loss. Of the ions formed by 70 eV electron impact, 69% of those which fragment in the ion source by HCN loss retain their structural integrity, as do 44% of the metastable ions. Of the ions that eliminate HCN without prior arrangement, approximately two‐thirds eliminate C‐1 and one‐third eliminate C‐3. Critical energies are reported for the elimination of HCN from pyridine and isoquinoline molecular ions.

  DOI：

  10.1002/oms.1210180308

文献信息

• Die massenspektrometrische<i>retro-Diels-Alder</i>-Reaktion: 1, 2, 3, 4-Tetrahydroisochinolin und 1, 2, 3, 4-Tetrahydronaphthalin (Tetralin). 31. Mitteilung über massenspektrometrische Untersuchungen
  作者：Rudolf Gretler、Elefteria Askitol̈、Hardy Kühne、Manfred Hesse

  DOI：10.1002/hlca.19780610521

  日期：1978.7.12

  The Mass Spectral retro-Diels-Alder-Reaction: 1,2,3,4-Tetrahydroisoquinoline and 1,2,3,4-Tetrahydronaphthaline (Tetraline)

  质谱逆Diels-Alder反应：1,2,3,4-四氢异喹啉和1,2,3,4-四氢萘（Tetraline）