5-carboxy-1H-imidazole-4-carboxylate;manganese(2+);dihydrate | 667458-53-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5-carboxy-1H-imidazole-4-carboxylate;manganese(2+);dihydrate
• CAS: 667458-53-9
• 化学式: C₁₀H₁₀MnN₄O₁₀
• 分子量: 401.148
• InChiKey: PXLYHIIVRMLSJR-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -4.71
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  214
• 氢给体数：
  6
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  咪唑-4,5-二羧酸 、 manganese (II) acetate tetrahydrate 以 水 为溶剂， 以92%的产率得到5-carboxy-1H-imidazole-4-carboxylate;manganese(2+);dihydrate
  参考文献：
  名称：

  摘要：

  Some new transition metal imidazolehydrogendicarboxylate hydrates of empirical formula M(Himdc)(2).nH(2)O (H(2)imdc=4,5-imidazoledicarboxylic acid), where n=2 for M=Mn, Ni, Zn, Cd and n=3 for M=Co, have been prepared in aqueous solution. The compounds have been characterized by analytical, electronic and IR spectroscopic, thermal analysis and X-ray powder diffraction studies. Electronic spectroscopic data suggest that the Co and Ni compounds are of spin free (high spin) type with octahedral geometry. For these compounds, the IR bands in the region 1750-1710 cm(-1) has been assigned to stretching vibrations of the non-ionized carboxylic group, confirming that the ligand is monoionized. IR spectra also suggest the unidentate co-ordination behaviour of carboxylate (nu(asy)=1570 and nu(sym)=1390 cm(-1)) groups of the imidazoledicarboxylate monoanion. The thermal behaviour of these compounds has been studied by simultaneous TG-DTA techniques. All of these compounds are dihydrates except cobalt which is a trihydrate. Thermal decomposition studies show that they lose two water molecules endothermally in the range 200-270degreesC to give their anhydrous compounds, indicating that these water molecules are coordinated to the metal. The anhydrous compounds further decompose exothermally in the range 300-620degreesC to leave the respective metal oxides via the metal oxalate intermediates. Whereas the manganese compound undergoes pyrolytic cleavage in a single step to give the manganese carbonate as the final residue. Isomorphic nature of these compounds is evident from XRD data. Six-coordination for the metal atoms has been proposed based on the thermal analysis, visible and IR spectroscopic results.

  DOI：

  10.1023/a:1026314911438

文献信息

• <i>trans</i>-Diaquabis(1<i>H</i>-imidazole-4,5-dicarboxylate-κ²<i>N</i>³,<i>O</i>⁴)manganese(II)
  作者：Chengbing Ma、Feng Chen、Changneng Chen、Qiutian Liu

  DOI：10.1107/s0108270103024338

  日期：2003.12.15

  In the title compound, [Mn(C5H3N2O4)(2)(H2O)(2)], the Mn-II atom lies on an inversion centre, is trans-coordinated by two N,O-bidentate 1H-imidazole-4,5-dicarboxylate monoanionic ligands [Mn-O=2.202 (3) Angstrom and Mn-N=2.201 (4) Angstrom] and two water molecules [Mn-O=2.197 (4) Angstrom], and exhibits a distorted octahedral geometry, with adjacent cis angles of 76.45 (13), 86.09 (13) and 89.20 (13)degrees. The complete solid-state structure can be described as a three-dimensional supramolecular framework, stabilized by extensive hydrogen-bonding interactions involving the coordinated water molecules, the carboxy O atoms and the protonated imidazole N atoms of the imidazole-4,5-dicarboxylate ligands.