2,2,2-三氯乙基N-(5-氨基戊基)氨基甲酸酯 | 139408-45-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 2,2,2-三氯乙基N-(5-氨基戊基)氨基甲酸酯
• 英文名称: 2,2,2-Trichloroethyl (5-aminopentyl)carbamate
• 英文别名: 2,2,2-trichloroethyl N-(5-aminopentyl)carbamate
• CAS: 139408-45-0
• 化学式: C₈H₁₅Cl₃N₂O₂
• 分子量: 277.578
• InChiKey: HUUFYUAYDCSKSR-UHFFFAOYSA-N

物化性质

• 沸点：
  357.5±42.0 °C(Predicted)
• 密度：
  1.316±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  15
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  64.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,2,2-三氯乙基N-(5-氨基戊基)氨基甲酸酯 在 potassium fluoride 、 Celite 、 肼 作用下， 以 甲醇 、 二氯甲烷 、 乙腈 为溶剂， 反应 67.0h， 生成 19-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-8,12-bis<(1,1-dimethylethoxy)carbonyl>-2,8,12,16-tetraazanonadecanoic acid 2,2,2-trichloroethyl ester
  参考文献：
  名称：

  Novel quaternary ammonium salt-containing polyamines from the Agelenopsis aperta funnel-web spider

  摘要：

  Two novel hydroxylamine-containing acylpolyamines, Agel 489a and Agel 505a, each bearing a terminal quaternary ammonium salt, were isolated from the venom of Agelenopsis aperta, a funnel-web spider found throughout the western United States. Published structures for these compounds were not consistent with our spectral data. On the basis of fast-atom bombardment (FAB) mass spectrometry and H-1 and C-13 NMR spectra, novel structures for Agel 489a and 505a are proposed. These structural assignments are confirmed by the total synthesis of Agel 489a.

  DOI：

  10.1021/jo00032a039
• 作为产物：
  描述：

  5-(N-叔丁氧羰基氨基)-1-戊醇 在 palladium on activated charcoal 氢气 、 三苯基膦 、 三氟乙酸 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 2.0h， 生成 2,2,2-三氯乙基N-(5-氨基戊基)氨基甲酸酯
  参考文献：
  名称：

  Arasujo, M. Joso S. M. P.; Ragnarsson, Ulf; Trigo, M. Joaquina S. A. Amaral, Journal of Chemical Research, Miniprint, 1996, # 8, p. 2143 - 2161

  摘要：

  DOI：

文献信息

• Arasujo, M. Joso S. M. P.; Ragnarsson, Ulf; Trigo, M. Joaquina S. A. Amaral, Journal of Chemical Research, Miniprint, 1996, # 8, p. 2143 - 2161
  作者：Arasujo, M. Joso S. M. P.、Ragnarsson, Ulf、Trigo, M. Joaquina S. A. Amaral、Almeida, M. Lurdes S.

  DOI：——

  日期：——
• Novel quaternary ammonium salt-containing polyamines from the Agelenopsis aperta funnel-web spider
  作者：V. John Jasys、Paul R. Kelbaugh、Deane M. Nason、Douglas Phillips、Kenneth J. Rosnack、Nicholas A. Saccomano、Justin G. Stroh、Robert A. Volkmann、James T. Forman

  DOI：10.1021/jo00032a039

  日期：1992.3

  Two novel hydroxylamine-containing acylpolyamines, Agel 489a and Agel 505a, each bearing a terminal quaternary ammonium salt, were isolated from the venom of Agelenopsis aperta, a funnel-web spider found throughout the western United States. Published structures for these compounds were not consistent with our spectral data. On the basis of fast-atom bombardment (FAB) mass spectrometry and H-1 and C-13 NMR spectra, novel structures for Agel 489a and 505a are proposed. These structural assignments are confirmed by the total synthesis of Agel 489a.