2-cyano-1-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)guanidine compound with 4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (1:1) | 1228114-84-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-cyano-1-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)guanidine compound with 4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (1:1)
• CAS: 1228114-84-8
• 化学式: C₈Cl₂N₂O₂*C₁₀H₁₆N₆S
• 分子量: 479.349
• InChiKey: BWDDEAYOGHELNB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.77
• 重原子数：
  31.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  170.61
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  西咪替丁 、 2,3-二氯-5,6-二氰基-1,4-苯醌 以 甲醇 为溶剂， 反应 24.0h， 生成 2-cyano-1-methyl-3-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)guanidine compound with 4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (1:1)
  参考文献：
  名称：

  Spectroscopic studies on the interaction of cimetidine drug with biologically significant σ- and π-acceptors

  摘要：

  Spectroscopic studies revealed that the interaction of cimetidine drug with electron acceptors iodine and 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) resulted through the initial formation of ionic intermediate to charge transfer (CT) complex. The CT-complexes of the interactions have been characterized using UV-vis, H-1 NMR, FT-IR and GC-MS techniques. The formation of triiodide ion, I-3(-), is further confirmed by the observation of the characteristic bands in the far IR spectrum for non-linear I-3(-) ion with C, symmetry at 156 and 131 cm(-1) assigned to nu(as) (I-1) and nu(s)(I-1) of the I-1 bond and at 73 cm(-1) due to bending delta(I-3(-)). The rate of formation of the CT-complexes has been measured and discussed as a function of relative permittivity of solvent and temperature. The influence of relative permittivity of the medium on the rate indicated that the intermediate is more polar than the reactants and this observation was further supported by spectral studies. Based on the spectroscopic results plausible mechanisms for the interaction of the drug with the chosen acceptors were proposed and discussed and the point of attachment of the multifunctional cimetidine drug with these acceptors during the formation of CT-complex has been established. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2010.01.017