sodium methylsquarate | 30680-98-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 乙烯基酸
• 英文名称: sodium methylsquarate
• 英文别名: 3-methyl-4-hydroxycyclobut-3-ene-1,2-dione sodium salt
• CAS: 30680-98-9
• 化学式: C₅H₃O₃*Na
• 分子量: 134.067
• InChiKey: ITFVFGHIJMEYJJ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -4.33
• 重原子数：
  9.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  57.2
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  水 、 dichlorotetrakis(dimethylsulfoxide)ruthenium 、 sodium methylsquarate 以 水 为溶剂， 生成 [fac-[RuCl3(dmso)3]Na]n*0.175H2O
  参考文献：
  名称：

  Synthesis of ruthenium(II) monosubstituted squarates: 1. Procedural considerations

  摘要：

  Attempted syntheses of ruthenium(II) monosubstituted squarate complexes in acetonitrile using cis-[RuCl2(dmso)(4)] and anisole-, methoxy-, methyl- and diphenylamino-squarate ligands, respectively, resulted in the formation in each case of the monomer cis, fac-Ru(CH3CN)Cl-2(dmso)(3) (1) with the ruthenium atom in a distorted octahedral environment. A second crop of crystals harvested from the reaction with the methoxysquarate ligand was identified as the oxalato-bridged dimer [{cis-(CH3CN)(Cl)(dmso)(2)Ru}(2)(mu-C2O4)] (2). When cis-[RuCl2(dmso)(4)] and methylsquarate were reacted in aqueous solution instead of acetonitrile, the dimer [(Cl)(dmso)(3)Ru 2(mu-C2O4)] (3) was produced. The dimers 2 and 3 are formed from oxidation/ring opening of the methoxy- and methyl-squarate ligands, respectively. Use of the salts of these ligands instead of their non-ionised forms under different reaction conditions, afforded [Na] fac-[RuCl3(dmso)(3)] (4) and [(C4H9)(4)N](2)[(C4O4)(C4H2O4)(2)] (7), respectively, which were shown to be products of competing reactions. The information acquired from these failed attempts has provided the basis for the development of a strategy to overcome these problems and lead to a successful synthetic route to ruthenium(II) monosubstituted squarates. (C) 2003 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(03)00424-9