1-[2-[Bis[2-[(2-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2-nitrophenyl)urea | 1266659-00-0

• 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-[2-[Bis[2-[(2-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2-nitrophenyl)urea
• CAS: 1266659-00-0
• 化学式: C₂₇H₃₀N₁₀O₉
• 分子量: 638.597
• InChiKey: RSCZQRJDWOJMKF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  46
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  264
• 氢给体数：
  6
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  1-[2-[Bis[2-[(2-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2-nitrophenyl)urea 在 palladium 10% on activated carbon 、 一水合肼 作用下， 以 乙醇 为溶剂， 以84%的产率得到N,N’,N’’-(nitrilotri-2,1-ethanediyl)tris-(N’-2-aminophenylurea)
  参考文献：
  名称：

  使用三脚架六边形受体高效提取硫酸根离子

  摘要：

  致命萃取：通过使用三脚架六脲受体（L）将硫酸根离子完全包裹在由疏水性芳环保护的互补腔中，可以克服水溶液环境中硫酸根离子的霍夫迈斯特偏倚（见图）； C灰色，N蓝色，O红色，S黄色）。当这种受体用作液液萃取剂时，几乎可以从水相到有机相中定量提取硫酸根离子。

  DOI：

  10.1002/anie.201004461
• 作为产物：
  描述：

  三(2-氨基乙基)胺 、 异腈酸2-硝基苯 以 四氢呋喃 、 甲苯 为溶剂， 以98%的产率得到1-[2-[Bis[2-[(2-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(2-nitrophenyl)urea
  参考文献：
  名称：

  使用三脚架六边形受体高效提取硫酸根离子

  摘要：

  致命萃取：通过使用三脚架六脲受体（L）将硫酸根离子完全包裹在由疏水性芳环保护的互补腔中，可以克服水溶液环境中硫酸根离子的霍夫迈斯特偏倚（见图）； C灰色，N蓝色，O红色，S黄色）。当这种受体用作液液萃取剂时，几乎可以从水相到有机相中定量提取硫酸根离子。

  DOI：

  10.1002/anie.201004461

文献信息

• Stepwise Encapsulation of Sulfate Ions by Ferrocenyl-Functionalized Tripodal Hexaurea Receptors
  作者：Xiaojuan Huang、Biao Wu、Chuandong Jia、Benjamin P. Hay、Minrui Li、Xiao-Juan Yang

  DOI：10.1002/chem.201300275

  日期：2013.7.1

  Three ferrocenyl‐functionalized tripodal hexaurea anion receptors with ortho‐ (L2), meta‐ (L3), and para‐phenylene (L4) bridges, which showed strong binding affinities toward sulfate ions, have been designed and synthesized. In particular, meta‐phenylene‐bridged ligand L3, owing to its trigonal bipyramidal structure, can encapsulate two SO42− ions in its “inner” and “outer” tripodal clefts, respectively

  设计并合成了三种具有邻-（L 2），间-（L 3）和对亚苯撑（L 4）桥的二茂铁基官能化的三脚架六脲阴离子受体，它们显示出对硫酸根离子的强结合亲和力。尤其是，间亚苯基桥接的配体L 3由于具有三角双锥体结构，可以在其“内部”和“外部”三脚架裂隙中分别包封两个SO 4 2-离子，这得到了它们明显不同的NMR共振的支持。通过分子建模。邻位硫酸盐配合物-配体大号2，（TBA）2 [SO 4 ⊂大号2 ] ⋅ 2小时2 O（1），显示一个笼四面体结构封装有硫酸根离子即氢通过配体的六个脲基团键合的大号2。CV研究表明，二茂铁/二茂铁氧化还原对基于阴离子键的两种电化学反应，即波的移动和新峰的出现。从NMR和CV滴定获得定量的结合数据。
• 一种三足六脲中性配体、制备方法及其应用
  申请人：北京理工大学

  公开号：CN114685319B

  公开（公告）日：2023-08-11

  本发明涉及一种三足六脲中性配体、制备方法及其应用，属于高分子材料技术领域。以三胺桥联基为骨架，可重复的邻苯二脲结构为基本单元，通过‑CnH2n+1、‑PhCnH2n+1或‑PhOCnH2n+1尾端取代基组成三足六脲中性配体。通过异氰酸酯与化合物Ⅰ直接反应得到三足六脲中性配体；或通过将胺类物质转化为氨基甲酸酯，再与化合物Ⅰ反应得到三足六脲中性配体。该配体可用于对阴离子的识别，尤其是对硫酸根具有高萃取效率和高选择性。
• Absorption of Atmospheric CO₂ as Carbonate Inside the Molecular Cavity of a New Tripodal Hexaurea Receptor
  作者：Avijit Pramanik、Maryam Emami Khansari、Douglas R. Powell、Frank R. Fronczek、Md. Alamgir Hossain

  DOI：10.1021/ol403186k

  日期：2014.1.17

  A new hexaurea receptor has been synthesized, which absorbs atmospheric CO2 to produce an air-stable solid carbonate complex under normal conditions. Structural analysis of the carbonate complex with this receptor suggests that the carbonate is fully encapsulated within its highly organized intramolecular cavity via 12 strong NH center dot center dot center dot O bonds in the range of 2.703(3)-2.989(3) angstrom from six urea units, with each anionic oxygen coordinated via four NH center dot center dot center dot O bonds with two urea groups.
• Positional Isomeric Effect in Nitrophenyl Functionalized Tripodal Urea Receptors toward Binding and Encapsulation of Anions
  作者：Romen Chutia、Sandeep Kumar Dey、Gopal Das

  DOI：10.1021/cg3015749

  日期：2013.2.6

  A set of three positional isomers of nitro-phenyl functionalized tris(urea) scaffold has been extensively studied as the anion coordinating host. The para-isomer, L-1, has been structurally authenticated to self-assemble into a dimeric (pseudo)molecular capsule in the presence of oxoanions of varied dimensionality (carbonate and terephthalate anions). Whereas the meta-isomer, L-2, has been found to self-assemble into a dimeric molecular capsule in presence of inorganic oxoanions such as hydrogen phosphate and adopts a flat trigonal planar like geometry in the presence of the terephthalate anion where each receptor side arm is in interaction with a carboxylate group of the anion. However, successful crystallization of the ortho-isomer, L-3, in the presence of different oxoanions was not fruitful presumably due to the steric effect provided by the nitro group at the ortho-position, which hinders the facile inclusion and coordination of an anion due to electrostatic factor, as confirmed by 2D NOESY NMR analysis of the free receptor. Qualitative and quantitative H-1 NMR experimental results showed that the ortho-isomer binds with oxoanions rather feebly as reflected from the apparent binding constant values of HCO3- and H2PO42- as compared to the meta- and para-isomers which can coordinate to these anions very strongly via encapsulation, as confirmed by 2D NOESY NMR analysis.