1,4-dihydro-1-methyl-4-nitriminopyridine | 27256-90-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1,4-dihydro-1-methyl-4-nitriminopyridine
• 英文别名: 1-methyl-4-nitrimino-1,4-dihydropyridine；(1-methyl-1H-pyridin-4-ylidene)-nitro-amine；N-(1-methylpyridin-4-ylidene)nitramide
• CAS: 27256-90-2
• 化学式: C₆H₇N₃O₂
• 分子量: 153.14
• InChiKey: NQVCQDVPKQUJDJ-UHFFFAOYSA-N

物化性质

• 沸点：
  240.6±50.0 °C(Predicted)
• 密度：
  1.27±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 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：

  1,4-dihydro-1-methyl-4-nitriminopyridine 以 甲醇 为溶剂， 反应 4.0h， 以42.5%的产率得到4-甲氨基-3-硝基吡啶
  参考文献：
  名称：

  Sepiol, J.; Tomasik, P., Acta Chimica Hungarica, 1983, vol. 113, # 2, p. 159 - 164

  摘要：

  DOI：
• 作为产物：
  描述：

  N-硝基吡啶-4-胺 、 硫酸二甲酯 在 氢氧化钾 、 potassium carbonate 作用下， 反应 1.0h， 以62%的产率得到1,4-dihydro-1-methyl-4-nitriminopyridine
  参考文献：
  名称：

  1,4-Dihydro-1-methyl-4-nitriminopyridine Dihydrate

  摘要：

  Molecules of the title compound, C(6)H(7)N(3)O(2 .)2H(2)O are almost planar with the NNO2 nitrimino group twisted 8(1)degrees out of the plane of the pyridine ring. The nitrimino group and C5N ring form a conjugated pi-electron system. These molecules together with water molecules are arranged in planes. They are connected with each other by O-H ... O, O-H ... N and weaker C-H ... O hydrogen bonds. Four water molecules form a planar square (O-H ... O-H)(2) ring with O ... O distances equal to 2.741(2) and 2.778(2)Angstrom. These rings join pairs of molecular planes into double layers, interacting otherwise by van der Waals forces.

  DOI：

  10.1107/s0108270198008348

文献信息

• SEPIOL, J.;TOMASIK, P., ACTA CHIM. HUNG., 1983, 113, N 2, 159-164
  作者：SEPIOL, J.、TOMASIK, P.

  DOI：——

  日期：——
• 1-Methyl-4-nitraminopyridinium nitrate and 4-nitraminopyridinium methanesulfonate
  作者：Jacek Zaleski、Zdzisław Daszkiewicz、Janusz B. Kyzioł

  DOI：10.1107/s0108270101004784

  日期：2001.6.15

  In the title compounds, C6H8N3O2+. NO3- and C5H6N3O2+. (-) H3SO3- , respectively, the cations are almost planar; the twist of the nitramino group about the C-N and N-N bonds does not exceed 10 degrees. The deviations from coplanarity are accounted for by intermolecular N-H . . . O interactions. The coplanarity of the NHNO2 group and the phenyl ring leads to the deformation of the nitramino group. The C-N-N angle and one C-C-N angle at the junction of the phenyl ring and the nitramino group are increased from 120 degrees by ca 6 degrees, whereas the other junction C-C-N angle is decreased by ca 5 degrees. Within the nitro group, the O-N-O angle is increased by ca 5 degrees and one O-N-N angle is decreased by ca 5 degrees, whereas the other O-N-N angle remains almost unchanged. The cations are connected to the anions by relatively strong N-H . . . O hydrogen bonds [shortest H . . .O separations 1.77 (2)-1.81 (3) Angstrom] and much weaker C-H . . . O hydrogen bonds [H . . . O separations 2.30 (2)-2.63 (3) Angstrom].