1-(2-carbamoylethyl)-5,6-dimethylbenzimidazole | 116857-94-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 1-(2-carbamoylethyl)-5,6-dimethylbenzimidazole
• 英文别名: 3-(5,6-dimethyl-1H-benzimidazol-1-yl)propanamide；3-(5,6-dimethylbenzimidazol-1-yl)propanamide
• CAS: 116857-94-4
• 化学式: C₁₂H₁₅N₃O
• mdl: MFCD00833539
• 分子量: 217.271
• InChiKey: SBCFVMSQHHCZHV-UHFFFAOYSA-N

物化性质

• 熔点：
  138-140 °C
• 沸点：
  482.5±47.0 °C(Predicted)
• 密度：
  1.23±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  60.9
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-(2-carbamoylethyl)-5,6-dimethylbenzimidazole 以 甲醇 、 硝基甲烷 为溶剂， 生成 NiCl₂(1-(2-carbamoylethyl)-5,6-dimethylbenzimidazole)2
  参考文献：
  名称：

  NICKEL(II) COMPLEXES OF IMIDAZOLE-DERIVED LIGANDS WITH AN AMIDE GROUP: SOME COMPOUNDS WITH COMPLEX MAGNETIC BEHAVIOUR

  摘要：

  NiL4X2.xH(2)O compounds [L = 1-(2-carbamoylethyl)-4-methylimidazole C4MIm), 1-(2-carbamoylethyl)benzimidazole (CBIm) or 1-(2-carbamoylethyl)-5,6-dimethylbenzimidazole (CMMBIm)] have been prepared and characterised and the effect of different axial ligands, X, on the magnetic properties of the complexes has been examined. Diamagnetic and paramagnetic complexes with CMMBIm have been obtained. With C4MIm and CBIm, only paramagnetic compounds could be isolated. The CBIm ligand afforded complexes with unusual magnetic behaviour: NiCl2(CBIm)(4) is believed to exhibit a spin-singlet ground state with a low-lying spin triplet state and NiBr2(CBIm)(4) shows magnetic properties indicating structural changes over the temperature range studied. Structures of the compounds have been proposed based on spectroscopic and magnetic data and on powder X-ray diffraction patterns.

  DOI：

  10.1081/sim-120003210
• 作为产物：
  描述：

  5,6-二甲基苯并咪唑 、 丙烯酰胺 在 sodium methylate 作用下， 以 吡啶 为溶剂， 反应 4.0h， 以70%的产率得到1-(2-carbamoylethyl)-5,6-dimethylbenzimidazole
  参考文献：
  名称：

  Cruz, Angeles de la; Elguero, Jose; Goya, Pilar, Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 225 - 229

  摘要：

  DOI：

文献信息

• CRUZ, ANGELES DE LA;ELGUERO, JOSE;GOYA, PILAR;MARTINEZ, ANA, J. HETEROCYCL. CHEM., 25,(1988) N 1, 225-229
  作者：CRUZ, ANGELES DE LA、ELGUERO, JOSE、GOYA, PILAR、MARTINEZ, ANA

  DOI：——

  日期：——
• NICKEL(II) COMPLEXES OF IMIDAZOLE-DERIVED LIGANDS WITH AN AMIDE GROUP: SOME COMPOUNDS WITH COMPLEX MAGNETIC BEHAVIOUR
  作者：M. Clara R. M. P. Basto、Gabriela V. A. Silva、Adélio A. S. C. Machado

  DOI：10.1081/sim-120003210

  日期：2002.9.4

  NiL4X2.xH(2)O compounds [L = 1-(2-carbamoylethyl)-4-methylimidazole C4MIm), 1-(2-carbamoylethyl)benzimidazole (CBIm) or 1-(2-carbamoylethyl)-5,6-dimethylbenzimidazole (CMMBIm)] have been prepared and characterised and the effect of different axial ligands, X, on the magnetic properties of the complexes has been examined. Diamagnetic and paramagnetic complexes with CMMBIm have been obtained. With C4MIm and CBIm, only paramagnetic compounds could be isolated. The CBIm ligand afforded complexes with unusual magnetic behaviour: NiCl2(CBIm)(4) is believed to exhibit a spin-singlet ground state with a low-lying spin triplet state and NiBr2(CBIm)(4) shows magnetic properties indicating structural changes over the temperature range studied. Structures of the compounds have been proposed based on spectroscopic and magnetic data and on powder X-ray diffraction patterns.
• Cruz, Angeles de la; Elguero, Jose; Goya, Pilar, Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 225 - 229
  作者：Cruz, Angeles de la、Elguero, Jose、Goya, Pilar、Martinez, Ana

  DOI：——

  日期：——

表征谱图