[fac-Re(CO)3(N,N-bis(2-aminoethyl)glycine-NNN)]*H2O | 1220057-38-4

• 英文名称: [fac-Re(CO)3(N,N-bis(2-aminoethyl)glycine-NNN)]*H2O
• CAS: 1220057-38-4
• 化学式: C₉H₁₄N₃O₅Re*H₂O
• 分子量: 448.45
• InChiKey: LXBKMWLWMIREFK-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  [fac-Re(CO)3(N,N-bis(2-aminoethyl)glycine-NNO)]Cl 在 NaOH 作用下， 以 水 为溶剂， 生成 [fac-Re(CO)3(N,N-bis(2-aminoethyl)glycine-NNN)]*H2O
  参考文献：
  名称：

  Coordination Modes of Multidentate Ligands infac-[Re(CO)₃(polyaminocarboxylate)] Analogues of^99mTc Radiopharmaceuticals. Dependence on Aqueous Solution Reaction Conditions

  摘要：

  We study Re analogues of Tc-99m renal agents to interpret previous results at the Tc-99m tracer level. The relative propensities of amine donors versus carboxylate oxygen donors of four L = polyaminocarboxylate ligands to coordinate in fac-[Re-1(CO)(3)L](n) complexes were assessed by examining the reaction of fac-[Re-1(CO)(3)(H2O)(3)](+) under conditions differing in acidity and temperature. All four L [N,N-bis-(2-aminoethyl)glycine (DTGH), N,N-ethylenediaminediacetic acid, diethylenetriamine-N-malonic acid, and diethylenetriamine-N-acetic acid] can coordinate as tridentate ligands while creating a dangling chain terminated in a carboxyl group. Dangling carboxyl groups facilitate renal clearance in fac-[(99)mTc(1)(CO)(3)L](n) agents. Under neutral conditions, the four ligands each gave two fac-[Re-1(CO)(3)L](n) products with HPLC traces correlating well with known traces of the fac-[Tc-99m(1)(CO)(3)L](n) mixtures. Such mixtures are common in renal agents because the needed dangling carboxyl group can compete for a coordination site. However, the HPLC separations needed to assess the biodistribution of a single tracer are impractical in a clinical setting. One goal in investigating this Re chemistry is to identify conditions for avoiding this problem of mixtures in preparations of fac-[Tc-99m(1)(CO)(3)L](n) renal tracers. After separation and isolation of the fac-[Re-1(CO)(3)L](n) products, NMR analysis of all products and single crystal X-ray crystallographic analysis of both DTGH products, as well as one product each from the other L, allowed us to establish coordination mode unambiguously. The product favored in acidic conditions has a dangling amine chain and more bound oxygen. The product favored in basic conditions has a dangling carboxyl chain and more bound nitrogen. At the elevated temperatures used for simulating tracer preparation, equilibration was facile (ca. 1 h or less), allowing selective formation of one product by utilizing acidic or basic conditions. The results of this fundamental study offer protocols and guidance useful for the design and preparation of fac-[Tc-99m(1)(CO)(3)L](n) agents consisting of a single tracer.

  DOI：

  10.1021/ic9017568