lithium 4,7-bis(2-aminoethyl)-1,4,7-triazacyclononane-1-acetate | 442637-46-9

• 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
• 英文名称: lithium 4,7-bis(2-aminoethyl)-1,4,7-triazacyclononane-1-acetate
• CAS: 442637-46-9
• 化学式: C₁₂H₂₆N₅O₂*Li
• 分子量: 279.312
• InChiKey: MPYNPOQPHHLYOQ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -6.42
• 重原子数：
  20.0
• 可旋转键数：
  6.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  101.89
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  zinc perchlorate 、 lithium 4,7-bis(2-aminoethyl)-1,4,7-triazacyclononane-1-acetate 以 甲醇 为溶剂， 以79.3%的产率得到[[4,7-bis(2-aminoethyl)-1,4,7-triazacyclononan-1-yl]acetato]zinc(II) triaqua[μ-[4,7-bis(2-aminoethyl)-1,4,7-triazacyclononan-1-yl]acetato]lithium(I)zinc(II) chloride doperchlorate
  参考文献：
  名称：

  A zinc–lithium complex of 4,7-bis(2-aminoethyl)-1,4,7-triazacyclononane-1-acetate

  摘要：

  The asymmetric unit of {[4,7-bis(2-aminoethyl)-1,4,7-triazacyclononan-1-yl]acetato}zinc(II) triaqua{mu-[4,7-bis(2-aminoethyl)-1,4,7-triazacyclononan-1-yl]acetato}lithium(I)zinc(II) chloride diperchlorate, [Zn(C12H26N5O2)][LiZn(C12H26N5O2)(H2O)(3)]Cl(ClO4)(2), obtained from the reaction between the lithium salt of 4,7-bis(2-aminoethyl)-1,4,7-triazacyclononane-1-acetate and Zn(ClO4)(2), contains two Zn-II complexes in which each Zn-II ion is six-coordinated by five N-atom donors and one O-atom donor from the ligand. One carboxylate O-atom donor is not involved in coordination to a Zn-II atom, but coordinates to an Li+ ion, the tetrahedral geometry of Li+ being completed by three water molecules. The two complexes are linked via a hydrogen bond between a primary amine N-H group and the carboxylate-O atom not involved in coordination to a metal.

  DOI：

  10.1107/s0108270102021947

文献信息

• Synthesis of asymmetric derivatives of 1,4,7-triazacyclononane and trigonal prismatic Mn(ii) complexes
  作者：Lorenzo Tei、Alexander J. Blake、Claire Wilson、Martin Schröder

  DOI：10.1039/b110126a

  日期：2002.3.26

  A new route to the asymmetric functionalisation of [9]aneN3 has been achieved via the use of macropolycyclic Schiff-base intermediates; novel trigonal prismatic Mn(II) complexes of these asymmetric ligands have been synthesised and structurally characterised.

  通过使用大环希夫碱中间体，实现了 [9]aneN3 不对称官能化的新途径；合成了这些不对称配体的新型三棱柱锰（II）配合物，并对其进行了结构表征。