deuteriated sodium monochloroacetate | 114254-40-9

• 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: deuteriated sodium monochloroacetate
• CAS: 114254-40-9
• 化学式: C₂H₂ClO₂*Na
• 分子量: 118.464
• InChiKey: FDRCDNZGSXJAFP-CUOKRTIESA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -4.02
• 重原子数：
  6.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  40.13
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  deuteriated sodium monochloroacetate 、 per(3,6-anhydro)-α-cyclodextrin 在 sodium hydride 作用下， 以 二甲基亚砜 为溶剂， 反应 18.0h， 生成
  参考文献：
  名称：

  A Rigorous Framework To Interpret Water Relaxivity. The Case Study of a Gd(III) Complex with an α-Cyclodextrin Derivative

  摘要：

  We present a general theoretical framework suitable for an economical, but rigorous, analysis of the relaxivity and EPR data of paramagnetic metal complexes. This framework is based on the so-called Grenoble method that properly accounts for the fluctuations of the "static" zero-field splitting Hamiltonian and avoids the misinterpretation of experimental data, which occurs with the Solomon, Bloembergen, and Morgan (SBM) formalism and may lead to erroneous conclusions. The applicability of the SBM approximation is discussed. Our approach is implemented in the case of a new GD(3+) chelate with a cyclodextrin derivative ligand hexakis(2-O-carboxymethyl-3,6-anhydro)-alpha-cyclodextrin (ACX), designed to obtain lanthanide complexes of enhanced stability in comparison to natural cyclodextrins. The introduction of carboxymethyl units on the six residual hydroxyl groups of an (alpha-per-3,6-anhydro cyclodextrin leads to mono- and binuclear Ln(3+) complexes with log beta(110) approximate to 7.5. The GdACX complex induces large water proton relaxivity in 0.1 M KCl aqueous solution. The molecular parameters governing the longitudinal (r(1)) and transverse (r(2)) relaxivities above 1 T are obtained through simple SBM-like theoretical expressions and complementary experimental techniques. The metal hydration state, the translational diffusion coefficient of the complex, and its rotational correlation time are derived from luminescence lifetime studies, pulse-field gradient NMR, and deuteron quadrupolar relaxation, respectively. The high relaxivity induced by the GdACX complex is attributed to its high hydration state in the presence of potassium ions and to a rotational correlation time lengthened by the hydrophilic character of the ACX scaffold.

  DOI：

  10.1021/ja802347r