trans-1,4-cyclohexanediaminotetraacetic acid | 92681-26-0

• 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
• 英文名称: trans-1,4-cyclohexanediaminotetraacetic acid
• 英文别名: trans-1,4-Cyclohexan-diamin-tetraessigsaeure；trans-1,2-Cyclohexandiamintetraessigsaeure
• CAS: 92681-26-0
• 化学式: C₁₄H₂₂N₂O₈
• 分子量: 346.337
• InChiKey: PFCZUTSQZSDSNI-MGCOHNPYSA-N

物化性质

• 沸点：
  670.8±55.0 °C(Predicted)
• 密度：
  1.48±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.76
• 重原子数：
  24.0
• 可旋转键数：
  10.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  155.68
• 氢给体数：
  4.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  trans-1,4-Diaminocyclohexane 、 氯乙酸 在 potassium hydroxide 、 盐酸 作用下， 以 水 为溶剂， 反应 4.0h， 以50%的产率得到trans-1,4-cyclohexanediaminotetraacetic acid
  参考文献：
  名称：

  Isotype 1D polymers of cobalt(II) or zinc(II) constructed with square-planar tetraaqua-metal(2+) units and the bis-zwitterionic form of the μ2-O,O′-trans-1,4-dihydrogen-cyclohexanediaminotetraacetate(2−) ligand

  摘要：

  An uncompleted reaction between equimolar amounts of Co2CO3(OH)(2)center dot 2H(2)O and trans-1,4-H(4)cyclohexanediaminotetraacetic acid in water affords the 'acid' complex {[Co-II(trans-1,4-H(2)CDTA)(H2O)4]center dot 6H(2)O}(n) (1). Its IR spectrum does not show the expected nu(C=O) band of carboxylic groups. Reactions in aqueous solution between Na(trans-1,4-H(3)CDTA) and Zn(AcO)(2)center dot 2H(2)O or Na-2(trans-1,4-H(2)CDTA) and Zn(NO3)(2)center dot 6H(2)O yield {[Zn(trans-1,4-H(2)CDTA)( H2O)(4)]center dot 6H(2)O}(n) (2) and {[Zn-2(trans-1.4-CDTA)(H2O)(2)]center dot H2O}(n) (3) respectively. Crystal structures of compounds 1-3 and that of the trans-1,4-H(4)CDTA center dot 2H(2)O acid are reported. For steric reasons, in the four reported structures the 1,4-CDTA ligand has the two iminodiacetate moieties as equatorial groups in the 1,4-cyclohexanedi-yl chair. Compounds 1 and 2 are isotype 10 polymers constructed by square planar M-II(H2O)(4)(2+) knots (M-II = Co-II or Zn-II) linked to bis-zwitterionic trans-1,4-H(2)CDTA(2-) ligands that play a typical mu(2)-O,O'-dicarboxylate bridging role. These 1D polymeric structures seem to be favoured by the H-bonded intra-stabilization of the bis-zwitterionic trans-1,4-H2CDTA2- ligand. In the neutral complex (3), the trans-1,4-CDTA acts as a bridging bis-chelating ligand as well as a syn-anti carboxylate building a polymer where the zinc(II) centres exhibit a rough bipyramidal trigonal coordination. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.09.037