2-morpholine-4-yl-4,6-di-pyrazol-1-yl-[1,3,5]-triazine | 1610703-32-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2-morpholine-4-yl-4,6-di-pyrazol-1-yl-[1,3,5]-triazine
• 英文别名: 4-(4,6-bis(1H-pyrazol-1-yl)-1,3,5-triazin-2-yl)morpholine
• CAS: 1610703-32-6
• 化学式: C₁₃H₁₄N₈O
• 分子量: 298.307
• InChiKey: ZQEKGHJCWKFMLM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.08
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  86.78
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  cobalt(II) chloride hexahydrate 、 2-morpholine-4-yl-4,6-di-pyrazol-1-yl-[1,3,5]-triazine 以 乙腈 为溶剂， 以23%的产率得到C₁₃H₁₄Cl₂CoN₈O
  参考文献：
  名称：

  Synthesis, characterization and preliminary reactivity behaviors with transitional metals of a new polydentate N-donor ligand

  摘要：

  In this paper, one new polydentate N-donor ligand of 2-morpholin-4-yl-4,6-di-pyrazol-1-yl-[1,3,5]-triazine (L) has been synthesized and characterized. Reactions of L with CoCl2 center dot 6H(2)O, Co(NO3)(2)center dot 6H(2)O, CrCl3 center dot 6H(2)O, MnCl2 center dot 4H(2)O and Fe(NO3)(3)center dot 9H(2)O result in the formation of [CoCl2(L)] (1), [Co(NO3)(2)(L)]center dot(MeCN) (2), [CrCl3(L)]center dot 2(MeCN) (3), [MnCl2(L)]center dot 0.5(CH3CH2OH) (4) and [Fe-2(NO3)(4)(L)(2)(mu-O)]center dot(H2O) (5) respectively, which have been successfully characterized and determined by FT-IR, elemental analysis, thermogravimetric measurement and single-crystal X-ray crystallography. In the molecular and supramolecular structures, different non-covalent interactions are present including hydrogen bonds, pi-pi and anion-pi interactions. 1 shows strong chain-shaped pi-pi interactions of infinite aromatic rings, and 2 or 3 indicate fragmentary pi-pi interactions of six or two aromatic rings, respectively. Anion-pi interactions have been observed in 4 and 5. In addition, weak hydrogen bonds have been found in 1-5, and supramolecular ladders and chains via hydrogen bonds have been viewed in the packing structures of 4 and 5. In conclusion, non-covalent interactions play significant roles in the stabilization of 1-5. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2014.04.031
• 作为产物：
  描述：

  吡唑 、 2,4-二氯-6-吗啉基-1,3,5-三嗪 在 sodium hydride 作用下， 以 四氢呋喃 、 mineral oil 为溶剂， 反应 4.0h， 以86%的产率得到2-morpholine-4-yl-4,6-di-pyrazol-1-yl-[1,3,5]-triazine
  参考文献：
  名称：

  Synthesis, characterization and preliminary reactivity behaviors with transitional metals of a new polydentate N-donor ligand

  摘要：

  In this paper, one new polydentate N-donor ligand of 2-morpholin-4-yl-4,6-di-pyrazol-1-yl-[1,3,5]-triazine (L) has been synthesized and characterized. Reactions of L with CoCl2 center dot 6H(2)O, Co(NO3)(2)center dot 6H(2)O, CrCl3 center dot 6H(2)O, MnCl2 center dot 4H(2)O and Fe(NO3)(3)center dot 9H(2)O result in the formation of [CoCl2(L)] (1), [Co(NO3)(2)(L)]center dot(MeCN) (2), [CrCl3(L)]center dot 2(MeCN) (3), [MnCl2(L)]center dot 0.5(CH3CH2OH) (4) and [Fe-2(NO3)(4)(L)(2)(mu-O)]center dot(H2O) (5) respectively, which have been successfully characterized and determined by FT-IR, elemental analysis, thermogravimetric measurement and single-crystal X-ray crystallography. In the molecular and supramolecular structures, different non-covalent interactions are present including hydrogen bonds, pi-pi and anion-pi interactions. 1 shows strong chain-shaped pi-pi interactions of infinite aromatic rings, and 2 or 3 indicate fragmentary pi-pi interactions of six or two aromatic rings, respectively. Anion-pi interactions have been observed in 4 and 5. In addition, weak hydrogen bonds have been found in 1-5, and supramolecular ladders and chains via hydrogen bonds have been viewed in the packing structures of 4 and 5. In conclusion, non-covalent interactions play significant roles in the stabilization of 1-5. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2014.04.031

文献信息

• Syntheses, Crystal Structures, and Properties of Three Copper(II) Complexes Constructed by 4-(4,6-Bis(1H-pyrazol-1-yl)-1,3,5-triazin-2-yl)morpholine
  作者：Jin-Feng Chu、Ming-Yu Zhang、You-Qing Wang

  DOI：10.1002/zaac.201700177

  日期：2017.9.18

  Three copper(II) complexes of the polydentate N-donor ligand [4-(4,6-bis(1H-pyrazol-1-yl)-1,3,5-triazin-2-yl)morpholine] (L) with chlorides, nitrates, and perchlorates as anions, namely, [CuCl2(L)]·0.5(MeCN) (1), [Cu(NO3)2(H2O)(L)]·(MeCN) (2), and [Cu(L)2](ClO4)2·(MeCN) (3) were synthesized and structurally characterized by IR, elemental analysis and X-ray crystallographic analysis. In these complexes

  多齿 N-供体配体 [4-(4,6-bis(1H-pyrazol-1-yl)-1,3,5-triazin-2-yl)morpholine] (L) 的三种铜 (II) 配合物作为阴离子的氯化物、硝酸盐和高氯酸盐，即 [CuCl2(L)]·0.5(MeCN) (1)、[Cu(NO3)2(H2O)(L)]·(MeCN) (2) 和 [Cu (L)2](ClO4)2·(MeCN)(3) 被合成和结构表征的红外、 元素分析和X 射线晶体分析。在这些复合物中，L 配体以三齿 N3 形式结合铜 (II) 阳离子。中心铜 (II) 原子周围的配位排列在 1 中是扭曲的方锥体，但在 2 和 3 中是扭曲的八面体。 有趣的非共价相互作用，如氢键、π-π 堆积和阴离子-π 相互作用存在于讨论了固态结构。晶体结果表明，抗衡阴离子在决定这些复合物的不同结构中起着重要作用。此外，还研究了化合物 1-3 的 PXRD、TG、DRS