cis,cis-1,3,5-triaminocyclohexane*3HCl | 26159-23-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: cis,cis-1,3,5-triaminocyclohexane*3HCl
• 英文别名: cyclohexane-1r,3c,5c-triyltriamine; trihydrochloride；Cyclohexan-1r,3c,5c-triyltriamin; Trihydrochlorid
• CAS: 26159-23-9；26251-48-9；116056-65-6
• 化学式: C₆H₁₈N₃*3Cl
• 分子量: 238.588
• InChiKey: VIIDIRIQKIIVQH-DKRSLUPJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.43
• 重原子数：
  10.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  78.06
• 氢给体数：
  3.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  cis,cis-1,3,5-triaminocyclohexane*3HCl 在 Sodium tetraborate decahydrate 、 sodium hydroxide 、 钾硼氢 作用下， 以 乙醇 为溶剂， 反应 16.33h， 生成 cis-1,3,5-Tris(5-nitrosalicylamino)cyclohexane
  参考文献：
  名称：

  新型酚盐衍生的环己三胺的亲脂性六齿镓，铟和铁络合物作为潜在的体内金属转移试剂

  摘要：

  通过顺式-1,3,5-三氨基环己烷与取代的水杨醛之间的席夫碱缩合反应合成了1,3,5-三（5-取代的水杨基氨基）环己烷（H 3 L； R = H，NO 2或OMe），然后用KBH 4还原。这些化合物与镓（III），铟（III）和铁（III）盐反应，得到中性的六坐标N 3 O 3络合物，类型为[ML]（M = Ga，In或Fe）。配合物的特征是红外，1 H和13 C- { 11 H NMR和质谱。octan-1-ol与水之间的分配系数表明，该配合物具有亲脂性。高自旋铁（III）配合物的电子吸收光谱显示在450-500 nm范围内的配体到金属的电荷转移带。五个配合物的结构已通过单晶X射线晶体学确认。

  DOI：

  10.1039/dt9950001677

文献信息

• Preparations and structures of two cis,cis-1,3,5-triaminocyclohexane-based complexes containing hydrogen-bonded solvent molecules
  作者：Leroy Cronin、Bryan Greener、Madeleine H. Moore、Paul H. Walton

  DOI：10.1039/dt9960003337

  日期：——

  Reactions of cis,cis-1,3,5-tri-(E,E)-cinnamylideneaminocyclohexane and the new molecule cis,cis-1,3,5-tri-(E,E)-3-(2-furyl)prop-2-en-1-ylideneaminocyclohexane with diacetatonickel(II) hydrate and bis(tetrafluoroborato)cobalt(II) hydrate respectively afforded two novel metal complexes, the crystal structures of which showed chains of hydrogen-bonded solvent molecules within a rigid hydrophobic cavity.

  cis,cis-1,3,5-tri-(E,E)-肉桂基氨基环己烷与新分子cis,cis-1,3,5-tri-(E,E)-3-(2-furyl)的反应丙-2-烯-1-亚基氨基环己烷与二乙酰镍(II)水合物和双(四氟硼)钴(II)水合物分别提供了两种新型金属配合物，其晶体结构显示出刚性疏水空腔内的氢键溶剂分子链。
• Structural and magnetic characterization of an adamantane-like complex ion of chromium(III) and 1,3,5-triaminocyclohexane, [Cr4(tach)4(OH)6]6+
  作者：Jørgen Glerup、Høgni Weihe、Patricia A. Goodson、Derek J. Hodgson

  DOI：10.1016/s0020-1693(00)92335-1

  日期：1993.10

  Abstract The synthesis and characterization of a tetranuclear chromium(III) complex of the ligand 1,3,5-triaminocyclohexane, (tach), C6H15N3, are described. The complex [Cr4(tach)4(OH)6] (ClO4)n(CF3SO3)6−n, where n refines to approximately 3.57, has been isolated and its structure has been determined from three-dimensional crystallographic data. The complex crystallizes in space group P21/c of the

  摘要描述了配体1,3,5-三氨基环己烷（tach）C6H15N3的四核铬（III）配合物的合成和表征。已经分离出了复合物[Cr4（tach）4（OH）6]（ClO4）n（CF3SO3）6-n，其中n精炼到大约3.57，并且已经从三维晶体学数据确定了其结构。该复合物在尺寸为a = 22.365（4），b = 12.581（3），c = 22.508（5）A，β= 101.75（3）的单元中具有四个四核物种的单斜晶系空间群P21 / c中结晶。 °。根据6023年观察到的独立反射，该结构已精炼到最终R因子0.0737。每个铬（Ⅲ）中心是假八面体键合到配体的三个氮原子和三个羟基上。每个羟基都充当两个铬原子之间的桥梁。该络合物采用金刚烷结构，其中所有四个铬原子在化学上均等价，所有六个氢氧根基团也是如此。四聚体中六个独立的Cr···Cr间隔在3.660–3.685 A的窄范围内。配合物磁化率的温度依
• Synthesis of polyazapolycyclic caged polynitramines
  作者：Arnold T. Nielsen、Andrew P. Chafin、Stephen L. Christian、Donald W. Moore、Melvin P. Nadler、Robin A. Nissan、David J. Vanderah、Richard D. Gilardi、Clifford F. George、Judith L. Flippen-Anderson

  DOI：10.1016/s0040-4020(98)83040-8

  日期：1998.9
• Metal binding of polyalcohols. Part 2. (all-cis-1,3,5-Triaminocyclohexane)cobalt(<scp>III</scp>), a facially co-ordinating, diamagnetic probe exemplified by its complex formation with cis-inositol
  作者：Lorenza Hausherr-Primo、Kaspar Hegetschweiler、Heinz Rüegger、Léon Odier、Robert D. Hancock、Helmut W. Schmalle、Volker Gramlich

  DOI：10.1039/dt9940001689

  日期：——

  Interactions of cis-inositol (ino) (cyclohexane-1,2,3,4,5,6-hexol) and 1,3,5-triacetamido-1,3,5-trideoxy-cis-inositol (taino) with the Co(tach)3+ unit (tach = all-cis-1,3,5-triaminocyclohexane) have been examined. Reaction with cis-inositol resulted in the formation of [Co(tach)(H-1ino)]2+, with taino in either [(tach)Co(mu-OH)2(mu-NO,)Co(tach)]3+ or [Co(taino)2]2+. The crystal structures of [Co(tach)(H-1-ino)][NO3]2 1, [(tach)Co(mu-OH)2(mu-NO3)Co(tach)] [NO3]3.0.75H2O 2, [Co(taino)2][NO3]2.4H2O 3a and [Co(taino)2][NO3]2.8H2O 3b have been determined. The Co(III) in solid 1 is bound to two hydroxyl groups and one alkoxo group of cis-inositol in a syn-1,3,5-triaxial arrangement. In aqueous solution, [Co(tach) (ino)]3+ reacted as a strong acid. The values pK1 < 2.0, pK2= 4.05(2) and pK3 = 6.68(2) have been established by potentiometric measurements (0.1 mol dm-3 KNO3, 25-degrees-C). In addition, an isomerization reaction [binding of the Co(tach)3+ unit to three adjacent hydroxyl groups in an axial-equatorial-axial arrangement] as well as the reversible dissociation of cis-inositol have been observed by NMR measurements. Both reactions show a characteristic pH dependence for the equilibrium composition as well as for the reaction rate. The individual microscopic acidity constants of the two isomers were elucidated by H-1 NMR-monitored pD titrations. Molecular mechanics calculations were used to rationalize differences in energy between the two isomeric forms. The rather weak binding of neutral polyalcohols to metal ions was confirmed. However, it was also demonstrated that the deprotonated polyols can act as powerful ligands for metal ions.
• Greener, Bryan; Cronin, Leroy; Wilson, Giles D., Journal of the Chemical Society, Dalton Transactions, 1996, p. 401 - 404
  作者：Greener, Bryan、Cronin, Leroy、Wilson, Giles D.、Walton, Paul H.

  DOI：——

  日期：——