N-ethyl-2,6-diamino-4-methylpyridinium triflate | 1067630-89-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 英文名称: N-ethyl-2,6-diamino-4-methylpyridinium triflate
• CAS: 1067630-89-0
• 化学式: CF₃O₃S*C₈H₁₄N₃
• 分子量: 301.29
• InChiKey: ZSXXVAVTRJBXQN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.52
• 重原子数：
  19.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  113.12
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  N-ethyl-2,6-diamino-4-methylpyridinium triflate 在 二氯化二硫 作用下， 以 1,2-二氯乙烷 、 乙腈 为溶剂， 反应 5.0h， 以3.76 g的产率得到8-methyl-4-ethyl-4H-bis[1,2,3]dithiazolo[4,5-b:5',4'-e]pyridin-2-ium triflate
  参考文献：
  名称：

  Ferromagnetic Ordering in Bisthiaselenazolyl Radicals: Variations on a Tetragonal Theme

  摘要：

  A series of five isostructural bisthiaselenazolyl radicals 2 have been prepared and characterized by X-ray crystallography. The crystal structures, all belonging to the tetragonal space group P (4) over bar2(1)m, consist of slipped pi-stack arrays of undimerized radicals packed about (4) over bar centers running along the z-direction, an arrangement which gives rise to a complex lattice-wide network of close intermolecular Se---Se' contacts. Variations in R, (Et, Pr, CH2CF3) with R-2 = Cl lead to significant changes in the degree of slippage of the pi-stacks and hence the proximity of the Se---Se' interactions. By contrast, variations in R-2 (Cl, Br, Me) with R, = Et induce very little change in either the degree of slippage or the intermolecular contacts. Variable-temperature conductivity (sigma) measurements show relatively constant values for the conductivity sigma(300 K) (10(-5)-10(-4) S cm(-1)) and thermal activation energy E-act (0.27-0.31 eV). Variable-temperature magnetic susceptibility measurements indicate that radicals 2b and 2c (R-1 = Pr, CH2CF3; R-2 = Cl) behave as weakly antiferromagnetically coupled Curie-Weiss paramagnets, but in 2a, 2d and 2e (R-1 = Et; R-2 = Cl, Me, Br) ferromagnetic ordering is observed, with T-c values of 12.8 (R-2 = Cl), 13.6 (R-2 = Me), and 14.1 K (R-2 = Br). The origin of the dramatically different magnetic behavior across the series has been explored in terms of a direct through-space mechanism by means of DFT calculations on individual pairwise exchange energies. These indicate that antiferromagnetic exchange between radicals along the g-stacks increases with pi-stack slippage.

  DOI：

  10.1021/ja8054436
• 作为产物：
  描述：

  N-ethyl-2,6-dichloro-4-methylpyridinium triflate 在 氨 作用下， 以 乙腈 为溶剂， 反应 21.0h， 以8.23 g的产率得到N-ethyl-2,6-diamino-4-methylpyridinium triflate
  参考文献：
  名称：

  Ferromagnetic Ordering in Bisthiaselenazolyl Radicals: Variations on a Tetragonal Theme

  摘要：

  A series of five isostructural bisthiaselenazolyl radicals 2 have been prepared and characterized by X-ray crystallography. The crystal structures, all belonging to the tetragonal space group P (4) over bar2(1)m, consist of slipped pi-stack arrays of undimerized radicals packed about (4) over bar centers running along the z-direction, an arrangement which gives rise to a complex lattice-wide network of close intermolecular Se---Se' contacts. Variations in R, (Et, Pr, CH2CF3) with R-2 = Cl lead to significant changes in the degree of slippage of the pi-stacks and hence the proximity of the Se---Se' interactions. By contrast, variations in R-2 (Cl, Br, Me) with R, = Et induce very little change in either the degree of slippage or the intermolecular contacts. Variable-temperature conductivity (sigma) measurements show relatively constant values for the conductivity sigma(300 K) (10(-5)-10(-4) S cm(-1)) and thermal activation energy E-act (0.27-0.31 eV). Variable-temperature magnetic susceptibility measurements indicate that radicals 2b and 2c (R-1 = Pr, CH2CF3; R-2 = Cl) behave as weakly antiferromagnetically coupled Curie-Weiss paramagnets, but in 2a, 2d and 2e (R-1 = Et; R-2 = Cl, Me, Br) ferromagnetic ordering is observed, with T-c values of 12.8 (R-2 = Cl), 13.6 (R-2 = Me), and 14.1 K (R-2 = Br). The origin of the dramatically different magnetic behavior across the series has been explored in terms of a direct through-space mechanism by means of DFT calculations on individual pairwise exchange energies. These indicate that antiferromagnetic exchange between radicals along the g-stacks increases with pi-stack slippage.

  DOI：

  10.1021/ja8054436