1,1',1"-(1,3,5-triazinane-1,3,5-triyl)tris(3-(2-aminoethylthio)propan-1-one) | 1123041-98-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪烷类
• 英文名称: 1,1',1"-(1,3,5-triazinane-1,3,5-triyl)tris(3-(2-aminoethylthio)propan-1-one)
• 英文别名: 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tris(3-(2-aminoethylthio)propan-1-one)；3-(2-Aminoethylsulfanyl)-1-[3,5-bis[3-(2-aminoethylsulfanyl)propanoyl]-1,3,5-triazinan-1-yl]propan-1-one；3-(2-aminoethylsulfanyl)-1-[3,5-bis[3-(2-aminoethylsulfanyl)propanoyl]-1,3,5-triazinan-1-yl]propan-1-one
• CAS: 1123041-98-4
• 化学式: C₁₈H₃₆N₆O₃S₃
• 分子量: 480.72
• InChiKey: YYUFELYLBCTSPO-UHFFFAOYSA-N

物化性质

• 熔点：
  39-41 °C
• 沸点：
  781.6±60.0 °C(Predicted)
• 密度：
  1.282±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -2.3
• 重原子数：
  30
• 可旋转键数：
  15
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  215
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  1,1',1"-(1,3,5-triazinane-1,3,5-triyl)tris(3-(2-aminoethylthio)propan-1-one) 以 氘代二甲亚砜 、 二甲基亚砜 为溶剂， 反应 0.75h， 生成
  参考文献：
  名称：

  Efficient synthesis and anion recognition of a colorimetric preorganized tripodal thiourea compound

  摘要：

  A preorganized colorimetric tripodal thiourea receptor was synthesized in high yield utilizing a thiol-ene reaction as a primary step. The interaction of the receptor with dihydrogen phosphate, acetate, chloride, and fluoride anions was investigated using UV-vis. and H-1 NMR spectroscopic titration techniques. The binding stoichiometry of the receptor with dihydrogen phosphate and acetate was found to be 1:2, and 1:1 with chloride and fluoride. The binding constants for the receptor and dihydrogen phosphate, acetate, chloride, and fluoride were determined using HypNMR2008 and HypSpec. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.02.069
• 作为产物：
  描述：

  1,3,5-三丙烯酰基六氢-1,3,5-三嗪 、 巯基乙胺 以 甲醇 为溶剂， 反应 0.17h， 生成 1,1',1"-(1,3,5-triazinane-1,3,5-triyl)tris(3-(2-aminoethylthio)propan-1-one)
  参考文献：
  名称：

  Efficient synthesis and anion recognition of a colorimetric preorganized tripodal thiourea compound

  摘要：

  A preorganized colorimetric tripodal thiourea receptor was synthesized in high yield utilizing a thiol-ene reaction as a primary step. The interaction of the receptor with dihydrogen phosphate, acetate, chloride, and fluoride anions was investigated using UV-vis. and H-1 NMR spectroscopic titration techniques. The binding stoichiometry of the receptor with dihydrogen phosphate and acetate was found to be 1:2, and 1:1 with chloride and fluoride. The binding constants for the receptor and dihydrogen phosphate, acetate, chloride, and fluoride were determined using HypNMR2008 and HypSpec. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.02.069

文献信息

• Synthesis and anion recognition of three new preorganized colorimetric urea/thiourea compounds and their corresponding reference receptors
  作者：Abby R. Jennings、David Y. Son

  DOI：10.1016/j.tet.2015.04.051

  日期：2015.6

  Three new thiourea/urea preorganized tripodal anion receptors were synthesized in high yield utilizing the thiol-Michael reaction as a key synthetic step. The binding affinity and selectivity of the various receptors towards chloride, fluoride, acetate, and dihydrogen phosphate were evaluated through UV–vis and 1H NMR spectroscopic titrations. In addition, four new thiourea/urea reference receptors

  利用硫醇-迈克尔反应作为关键的合成步骤，高收率地合成了三种新的硫脲/脲预组织的三脚架阴离子受体。通过UV-vis和1 H NMR光谱滴定法评估了各种受体对氯化物，氟化物，乙酸盐和磷酸二氢盐的结合亲和力和选择性。此外，合成了四种新的硫脲/尿素参考受体，并以相似的方式进行了分析，以评估经常在有序三脚架受体中观察到的协同结合作用。使用HypSpec和HypNMR2008确定各种预组织的三脚架受体及其参考受体的结合常数。
• Thiol-ene reactions of 1,3,5-triacryloylhexahydro-1,3,5-triazine (TAT): facile access to functional tripodal thioethers
  作者：Chinwon Rim、Lauren J. Lahey、Vijita G. Patel、Hongming Zhang、David Y. Son

  DOI：10.1016/j.tetlet.2008.11.094

  日期：2009.2

  Efficient syntheses of tripodal thioethers have been achieved by ionic thiol-ene reactions of 1,3,5-triacryloylhexahydro-1,3,5-triazine (TAT) with a variety of commercially available thiols. The reactions are complete within minutes and give the products in high yields (63-96%) and high purity without a complex workup. The thiol-ene reactions tolerate a wide range of functionality, including hydroxy, amino, carboxylate, and trimethoxylsilyl groups. The amino acid cysteine is also an excellent substrate for this reaction. (C) 2008 Elsevier Ltd. All rights reserved.
• Efficient synthesis and anion recognition of a colorimetric preorganized tripodal thiourea compound
  作者：Abby R. Jennings、David Y. Son

  DOI：10.1016/j.tetlet.2012.02.069

  日期：2012.4

  A preorganized colorimetric tripodal thiourea receptor was synthesized in high yield utilizing a thiol-ene reaction as a primary step. The interaction of the receptor with dihydrogen phosphate, acetate, chloride, and fluoride anions was investigated using UV-vis. and H-1 NMR spectroscopic titration techniques. The binding stoichiometry of the receptor with dihydrogen phosphate and acetate was found to be 1:2, and 1:1 with chloride and fluoride. The binding constants for the receptor and dihydrogen phosphate, acetate, chloride, and fluoride were determined using HypNMR2008 and HypSpec. (c) 2012 Elsevier Ltd. All rights reserved.