cis,trans,cis-[Ru(CO)2Cl2(thiazole)2] | 923013-26-7

• 英文名称: cis,trans,cis-[Ru(CO)2Cl2(thiazole)2]
• CAS: 923013-26-7
• 化学式: C₈H₆Cl₂N₂O₂RuS₂
• 分子量: 398.256
• InChiKey: MXQFIRJULJNOLJ-UHFFFAOYSA-L

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：

  噻唑 、 α-{Ru2Cl4(CO)6} 以 乙醇 为溶剂， 以35%的产率得到cis,trans,cis-[Ru(CO)2Cl2(thiazole)2]
  参考文献：
  名称：

  fac-{Ru(CO)₃}²⁺-Core Complexes and Design of Metal-Based Drugs. Synthesis, Structure, and Reactivity of Ru−Thiazole Derivative with Serum Proteins and Absorption−Release Studies with Acryloyl and Silica Hydrogels as Carriers in Physiological Media

  摘要：

  The reaction of [Ru-2(CO)(6)Cl-4], 1, with excess THZ (1,3-thiazole) in absolute ethanol at 55 degrees C produces fac-[Ru(CO)(3)Cl-2(THZ)], 2, in high yield. [Ru(CO)(2)Cl-2(THZ)(2)], 3, is formed at higher temperature (ca 70 degrees C) and higher concentration of THZ. The X-ray structures of the new compounds have been determined, and density functional studies performed at the hybrid B3LYP/(Lanl2DZ, Ru; 6-311+G**, CHClNOS) level allowed the estimation of the structures of several conformers as well as that of their relative total electronic energies. Compound 2 is soluble (slowly) in aqueous media, where it reacts with the transport proteins bovine serum albumin (BSA) and human apotransferrin (HTF), and at a lower extent with calf thymus DNA (CT-DNA) and with guanosine-5'-monophosphate (GMP). The complex molecule is adsorbed by certain synthetic acryloyl polymers that have terminal carboxylate functions and is embedded in silica gels when these latter are prepared in the presence of a solution of 2. Ruthenium species are slowly released from the loaded gels into physiological solutions at pH 7.4. The reactivity of 2 with biomolecules and synthetic hydrogels makes it a compound of interest for anticancer and antimetastases tests.

  DOI：

  10.1021/ic060755s