<(imidazol-2 methyl)-2'(imidazol-4'' methyl)-4'>imidazole | 127742-73-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: <(imidazol-2 methyl)-2'(imidazol-4'' methyl)-4'>imidazole
• 英文别名: 4'-(4-methylimidazole)-2'-(2''-methylimidazole)imidazole*1.5H2O；(4-imidazol-4-ylmethyl)-2-(imidazol-2-ylmethyl)imidazole；4-(4-imidazolyl-methyl)-2-(2-imidazolylmethyl)imidazole；4-(4-imidazolylmethyl)-2-(2-imidazolylmethyl)imidazole；[(imidazol-2 methyl)-2'(imidazol-4'' methyl)-4']imidazole；2-(1H-Imidazol-2-ylmethyl)-5-(1H-imidazol-5-ylmethyl)-1H-imidazole
• CAS: 127742-73-8
• 化学式: C₁₁H₁₂N₆
• 分子量: 228.256
• InChiKey: STVWNEVGTHFIJG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  86
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  iron(II) formate 、 <(imidazol-2 methyl)-2'(imidazol-4'' methyl)-4'>imidazole 以 甲醇 为溶剂， 以65%的产率得到
  参考文献：
  名称：

  Dynamic spin–crossover in [FeII(TRIM)2]Br2 and [FeII(TRIM)2](HCO2)2 investigated by Mössbauer spectroscopy and magnetic measurements

  摘要：

  The magnetic and Mossbauer data for the structurally related complexes [Fe-II(TRIM)(2)]Br-2 (1) and [Fe-II(TRIM)(2)] (HCO2)(2) (2), (TRIM = 4-(4-imidazolyl-methyl)-2-(2-imidazolylmethyl)imidazole) evidence a dynamic spin conversion between the (1)A(1) and T-5(2) spin states with T-1/2 = 340 (1) and 330 K (2), Delta H = 12.7 kJ mol(-1) (1) and Delta S = 37 J K-1 mol(-1) (1). Three structurally related complexes including [Fe-II(TRIM)(2)](2+) and different uncoordinated anions have a Delta H similar to 14 kJ mol(-1) gap between the high- and low-spin states and very different T-1/2: 170 (Cl-2), 220 (PhCO2)(ClO4), 340 K (Br-2). The Delta S-vib decrease (Delta H/T-1/2 - Delta S-elec) parallels the electronegativity decrease of the uncoordinated anions and the hydrogen-bond lengths increase for these related complexes. (C) 1999 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0009-2614(99)00159-1
• 作为产物：
  描述：

  6-chloro-N-(2,2-diethoxyethyl)-5-nitropyrimidin-4-amine 生成 <(imidazol-2 methyl)-2'(imidazol-4'' methyl)-4'>imidazole
  参考文献：
  名称：

  Synthesis of polyimidazoles as biomimetic ligands for metalloprotein active site modeling

  摘要：

  DOI：

  10.1016/s0040-4039(01)93333-7

文献信息

• The high-spin low-spin equilibrium of iron(II) in FeII(TRIM)2(PhCO2) (ClO4): Observation and interpretation of a gradual 5T2↔1A1 spin-state conversion
  作者：G. Lemercier、A. Bousseksou、S. Seigneuric、F. Varret、J.-P. Tuchagues

  DOI：10.1016/0009-2614(94)00721-7

  日期：1994.8

  The FeII(TRIM)2(PhCO2)(ClO4) spin crossover complex (TRIM=4′-(4-methylimidazole)-2′-(2″-methylimidazole)imidazole, PhCO2=C6H5CO2) has been synthesized and investigated by Mössbauer spectroscopy and magnetic susceptibility measurements as a function of temperature. The spin conversion is gradual and exhibits a 5% LS fraction at 300 K and no residual HS fraction below 150 K. A theoretical approach based

  Fe II（TRIM）2（PhCO 2）（ClO 4）自旋交联络合物（TRIM = 4'-（4-甲基咪唑）-2'-（2″-甲基咪唑）咪唑，PhCO 2 = C 6 H 5 CO 2）已通过Mössbauer光谱法和磁化率测量作为温度的函数进行了合成和研究。自旋转换是渐进的，在300 K时显示5％的LS分数，在150 K以下时没有残留的HS分数。基于类似Ising的模型的理论方法，加上附加的振动起因简并性，成功地拟合了数据。
• Bousseksou, Azzedine; Vereist, Marc; Constant-Machado, Hector, Inorganic Chemistry, 1996, vol. 35, # 1, p. 110 - 115
  作者：Bousseksou, Azzedine、Vereist, Marc、Constant-Machado, Hector、Lemercier, Gilles、Tuchagues, Jean-Pierre、Varret, Francois

  DOI：——

  日期：——
• MULLIEZ, E., TETRAHEDRON LETT., 30,(1989) N5, C. 6169-6172
  作者：MULLIEZ, E.

  DOI：——

  日期：——
• METHODS FOR DETECTING ALLOSTERIC MODULATORS OF PROTEINS
  申请人：Biodesy, Inc.

  公开号：EP2841951A1

  公开（公告）日：2015-03-04
• METHODS FOR IDENTIFYING MODULATORS OF RAS USING NONLINEAR TECHNIQUES
  申请人：Biodesy, Inc.

  公开号：US20150051110A1

  公开（公告）日：2015-02-19

  Provided herein are compositions and methods for identifying and detecting modulators of Ras protein conformational states through the use of second harmonic generation (SHG) technology. Also provided herein are methods for detecting a conformational changes in the three dimensional structure of a protein bound to a supported lipid bilayer.