4-methyl-2,6-bis(1H-pyrazol-1-yl)pyrimidine | 141652-43-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 4-methyl-2,6-bis(1H-pyrazol-1-yl)pyrimidine
• 英文别名: 4-Methyl-2,6-di(pyrazol-1-yl)pyrimidine
• CAS: 141652-43-9
• 化学式: C₁₁H₁₀N₆
• 分子量: 226.241
• InChiKey: INPIUKXZNQJHCU-UHFFFAOYSA-N

物化性质

• 沸点：
  473.7±47.0 °C(Predicted)
• 密度：
  1.38±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  61.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  iron(II) perchlorate hexahydrate 、 4-methyl-2,6-bis(1H-pyrazol-1-yl)pyrimidine 以 乙醇 为溶剂， 以36%的产率得到bis(4-methyl-2,6-bis(1H-pyrazol-1-yl)pyrimidine)iron(II) perchlorate monohydrate
  参考文献：
  名称：

  Spin crossover complex [](ClO4)2·H2O (L1 = 4-methyl-2,6-bis(1H-pyrazol-1-yl)pyrimidine): Synthesis and properties

  摘要：

  The complex [FeL21](ClO4)(2)center dot H2O (1a) (L-1 = 4-methyl-2,6-bis(1H-pyrazol-1-yl)pyrimidine) was synthesized by the reaction of Fe(ClO4)(2)center dot 6H(2)O with new NNN-tridentate pyrazolylpyrimidine ligand L-1 in MeOH/EtOH mixture. It is the first example of iron(II) spin crossover complexes with 2,4(6)-di(1H-pyrazol-1-yl)pyrimidines and manifests gradual spin transition centered around 150 K on the chi T-M versus T curve without hysteresis. A broad heat capacity anomaly with the maximum at 150 K was observed on the C-p(T) dependence, Delta H-trs = 5.50 kJ/mol and Delta S-trs = 42.0 J/(mol K). Surprisingly, the syntheses of iron(II) perchlorate compound with L-1 performed in EtOH and iPrOH afford another modification of the complex, [FeL21](ClO4)(2)center dot H2O (1b), being high spin in the 78-300 K temperature range. The complexes with 2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidine (L-2). [FeL22](ClO4)(2)center dot EtOH (2), [FeL22](CF3SO3)(2) (3), [(FeLCl2)-Cl-2] 0.5H(2)O (9) and [FeL2(NCS)(2)] (5) were synthesized in EtOH solutions. They are in the high spin state within 78-300 K temperature range. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.05.039
• 作为产物：
  描述：

  2,4-Dihydrazino-6-methyl-pyrimidin 、 1,1,3,3-四甲氧基丙烷 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 反应 2.0h， 以93%的产率得到4-methyl-2,6-bis(1H-pyrazol-1-yl)pyrimidine
  参考文献：
  名称：

  Spin crossover complex [](ClO4)2·H2O (L1 = 4-methyl-2,6-bis(1H-pyrazol-1-yl)pyrimidine): Synthesis and properties

  摘要：

  The complex [FeL21](ClO4)(2)center dot H2O (1a) (L-1 = 4-methyl-2,6-bis(1H-pyrazol-1-yl)pyrimidine) was synthesized by the reaction of Fe(ClO4)(2)center dot 6H(2)O with new NNN-tridentate pyrazolylpyrimidine ligand L-1 in MeOH/EtOH mixture. It is the first example of iron(II) spin crossover complexes with 2,4(6)-di(1H-pyrazol-1-yl)pyrimidines and manifests gradual spin transition centered around 150 K on the chi T-M versus T curve without hysteresis. A broad heat capacity anomaly with the maximum at 150 K was observed on the C-p(T) dependence, Delta H-trs = 5.50 kJ/mol and Delta S-trs = 42.0 J/(mol K). Surprisingly, the syntheses of iron(II) perchlorate compound with L-1 performed in EtOH and iPrOH afford another modification of the complex, [FeL21](ClO4)(2)center dot H2O (1b), being high spin in the 78-300 K temperature range. The complexes with 2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidine (L-2). [FeL22](ClO4)(2)center dot EtOH (2), [FeL22](CF3SO3)(2) (3), [(FeLCl2)-Cl-2] 0.5H(2)O (9) and [FeL2(NCS)(2)] (5) were synthesized in EtOH solutions. They are in the high spin state within 78-300 K temperature range. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.05.039