[Re(κ(3)-(C6H5)(μ-H)B(2-mercapto-1-methylimidazolyl)2)(CO)3] | 380637-21-8

• 英文名称: [Re(κ(3)-(C6H5)(μ-H)B(2-mercapto-1-methylimidazolyl)2)(CO)3]
• CAS: 380637-21-8
• 化学式: C₁₇H₁₆BN₄O₃ReS₂
• 分子量: 585.489
• InChiKey: PRLYJVVIISLUMM-UHFFFAOYSA-N

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

• 作为反应物：
  描述：

  异氰酸叔丁酯 、 [Re(κ(3)-(C6H5)(μ-H)B(2-mercapto-1-methylimidazolyl)2)(CO)3] 以 甲苯 为溶剂， 以39%的产率得到Re(I)(κ2-phenyl-BH(2-mercapto-1-methylimidazolyl)2)(CNtBu)(CO)3
  参考文献：
  名称：

  Disruption of Unprecedented B‐H…M Agostic Interactions: An Alternative Approach for Labeling Bioactive Molecules

  摘要：

  The agostic B-H...Re bond in complexes [Re{kappa(3)-R(mu H)B(tim(Me))(2)}(CO)(3)] (R= H (1), Ph (2), tim(Me) = 2-mercapto-1-methylimidazolyl) is readily cleaved by t-butylisonitrile or cyclohexylisonitrile leading to the mixed-ligand complexes [Re{kappa(2)-Ph(mu-H)B(tim(Me))(2)}(C equivalent to (NBu)-Bu-t)(CO)(3)] (3) and [Re{kappa(2)-H(mu-H)B(tim(Me))(2)}(C equivalent to N-cyclohexyl)(CO)(3)] (4), respectively. Bearing in mind the so-called [2 + 1] mixed ligand approach for the development of target-pecific radiopharmaceuticals, reactions of 1 with isonitriles carrying the (2-methoxyphenyl)piperazine pharmacophore (part of WAY 100635) were also studied and the complexes [Re{kappa(2)-H(mu-H)B(tim(Me))(2)}(C equivalent to N-R'-WAY)(CO)(3)] (R' = butylene (5), pentylene (6) or hexylene (7)) isolated. The novel mixed Re(I) tricarbonyl complexes (3-7) have been characterized by the usual analytical techniques, which included X-ray diffraction analysis in the cases of 3, 4 and 5. The affinity of the complexes 5-7 toward the 5-HT1A receptors was tested in competitive receptor binding assays and the IC50 values found were in the 21.9-66.5 nM range. Complex 7, with the longest spacer length between the isonitrile function and the pharmacophore, has shown an improved selectivity towards the 5-HT1A subtype of receptors when compared with 5 and 6.

  DOI：

  10.1081/sim-200047542
• 作为产物：
  描述：

  (NEt4)2[rhenium(I)(bromide)3(carbonyl)3] 、 lithium phenylbis(2-mercapto-1-methylimidazolyl)borate tetrahydrofurane solvate 以 氘代乙腈 为溶剂， 以99%的产率得到[Re(κ(3)-(C6H5)(μ-H)B(2-mercapto-1-methylimidazolyl)2)(CO)3]
  参考文献：
  名称：

  具有新型双巯基咪唑基硼酸盐和氢三巯基咪唑基硼酸盐的（（I）有机金属配合物：化学和结构研究

  摘要：

  通过使相应的有机硼氢化锂与2-巯基-1-甲基咪唑反应，在温和条件下合成了新型聚巯基咪唑基硼酸根阴离子[H（R）B（tim Me）2 ] -的锂盐。用化学计量的Li [H（R）B（tim Me）2 ]处理Re（I）起始原料[Re（CO）5 Br]或（NEt 4）2 [Re（CO）3 Br 3 ]。 （R =我（1）中，Ph（2））或Na [HB（TIM我）3 ]，得到三羰基配合物[回复{κ 3 -R（μ-H）B（添我）2 }（CO）3 ]（R =我（3）中，Ph（4））和[回复{κ 3 -HB（TIM我）3 }（CO）3 ]（5）。还使用（NEt 4）2 [ReBr 3（CO）3 ]作为起始原料，在含水和需氧条件下以几乎定量的产率制备了这些络合物。化合物1 - 5的特点是通常的分析技术和通过在的情况下，X射线结晶学分析3 - 5。的X射线衍射分析3– 5表明the原子采用略微扭曲的八面体配位

  DOI：

  10.1016/s0022-328x(01)00838-5