4-[(2-氯乙基)氨基]-1,2,5-恶二唑-3-甲酰肼 | 399572-22-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 4-[(2-氯乙基)氨基]-1,2,5-恶二唑-3-甲酰肼
• 英文名称: 4-(2-chloroethylamino)-1,2,5-oxadiazole-3-carboxylic acid hydrazide
• 英文别名: 4-[(2-Chloroethyl)amino]-1,2,5-oxadiazole-3-carbohydrazide；4-(2-chloroethylamino)-1,2,5-oxadiazole-3-carbohydrazide
• CAS: 399572-22-6
• 化学式: C₅H₈ClN₅O₂
• mdl: MFCD01208088
• 分子量: 205.604
• InChiKey: CHLQWUOMZXSXRN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  106
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  18-冠醚-6 、 4-[(2-氯乙基)氨基]-1,2,5-恶二唑-3-甲酰肼 以 甲醇 、 苯 为溶剂， 生成 18-crown-6 complex with hydrazide of 4-(2-chloroethylamino)-1,2,5-oxadiazole-3-carbonic acid
  参考文献：
  名称：

  摘要：

  This paper reports on an X-ray diffraction analysis of host-guest type molecular complexes of 18-crown-6 with 1,2,5-oxadiazole derivatives: ethyl 4-amino-1,2,5-oxadiazole-3-carboxylic ether (1:1) (complex 1), -(2-chloroethylamino)-1,2,5-oxadiazole-3-carboxylic acid hydrazide (1:2) (complex II), and 4-amino-1,2,5-oxadiazole-3-carboxylic acid amide monohydrate (1:1:1) (complex Ill). Crystals 1 are monoclinic with cell parameters a = 8.960(2), b = 18.118(4), c = 14.405(3) Angstrom, beta = 106.9(3)degrees, space group P2(1)/n, R = 0.054 for 4082 reflections. The 18-crown-6 and guest molecules are linked by hydrogen bonds of NH . . .O(crown) and CH . . .O(crown) types based on the "head-to-tail" principle, alternating in infinite chains along the y axis in the crystal. Crystals II are triclinic with cell parameters a = 8.615(2), b = 9.249(2), c = 10.987(2) Angstrom, alpha = 106.86(3), beta = 95.25(3), gamma = 97.74(3)degrees, space group PI, R = 0.046 for 3006 reflections. The guest molecules are united into dimers by N-H . . .O=C hydrogen bonds. The 18-crown-6 molecules rind the dimer associates of the guest form chains along [110] in the crystal. Crystals III are monoclinic with cell dimensions a = 13.238(3), b = 19.004(4), c = 8.485(2) Angstrom, beta = 100.75(3)degrees, space group Cc, R = 0.051 for 2032 reflections. The crown ether molecule is disordered over two positions. The NH . . .O=C and NH . . .N type hydrogen bonds link the guest molecules into chains. The wetter molecules serve to bridge the chains with crown ether molecules, forming ribbons whose axis lies along the z direction in the crystal.

  DOI：

  10.1023/a:1012425408024
• 作为产物：
  描述：

  4-(2-羟基-乙基氨基)呋咱-3-羧酸 在 氯化亚砜 、 一水合肼 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 、 乙醇 为溶剂， 反应 1.0h， 以85%的产率得到4-[(2-氯乙基)氨基]-1,2,5-恶二唑-3-甲酰肼
  参考文献：
  名称：

  摘要：

  This paper reports on an X-ray diffraction analysis of host-guest type molecular complexes of 18-crown-6 with 1,2,5-oxadiazole derivatives: ethyl 4-amino-1,2,5-oxadiazole-3-carboxylic ether (1:1) (complex 1), -(2-chloroethylamino)-1,2,5-oxadiazole-3-carboxylic acid hydrazide (1:2) (complex II), and 4-amino-1,2,5-oxadiazole-3-carboxylic acid amide monohydrate (1:1:1) (complex Ill). Crystals 1 are monoclinic with cell parameters a = 8.960(2), b = 18.118(4), c = 14.405(3) Angstrom, beta = 106.9(3)degrees, space group P2(1)/n, R = 0.054 for 4082 reflections. The 18-crown-6 and guest molecules are linked by hydrogen bonds of NH . . .O(crown) and CH . . .O(crown) types based on the "head-to-tail" principle, alternating in infinite chains along the y axis in the crystal. Crystals II are triclinic with cell parameters a = 8.615(2), b = 9.249(2), c = 10.987(2) Angstrom, alpha = 106.86(3), beta = 95.25(3), gamma = 97.74(3)degrees, space group PI, R = 0.046 for 3006 reflections. The guest molecules are united into dimers by N-H . . .O=C hydrogen bonds. The 18-crown-6 molecules rind the dimer associates of the guest form chains along [110] in the crystal. Crystals III are monoclinic with cell dimensions a = 13.238(3), b = 19.004(4), c = 8.485(2) Angstrom, beta = 100.75(3)degrees, space group Cc, R = 0.051 for 2032 reflections. The crown ether molecule is disordered over two positions. The NH . . .O=C and NH . . .N type hydrogen bonds link the guest molecules into chains. The wetter molecules serve to bridge the chains with crown ether molecules, forming ribbons whose axis lies along the z direction in the crystal.

  DOI：

  10.1023/a:1012425408024

文献信息

• ——
  作者：M. S. Fonar、Yu. A. Simonov、V. H. Kravtsov、J. Lipkowski、A. A. Javolowski、É. V. Ganin

  DOI：10.1023/a:1012425408024

  日期：——

  This paper reports on an X-ray diffraction analysis of host-guest type molecular complexes of 18-crown-6 with 1,2,5-oxadiazole derivatives: ethyl 4-amino-1,2,5-oxadiazole-3-carboxylic ether (1:1) (complex 1), -(2-chloroethylamino)-1,2,5-oxadiazole-3-carboxylic acid hydrazide (1:2) (complex II), and 4-amino-1,2,5-oxadiazole-3-carboxylic acid amide monohydrate (1:1:1) (complex Ill). Crystals 1 are monoclinic with cell parameters a = 8.960(2), b = 18.118(4), c = 14.405(3) Angstrom, beta = 106.9(3)degrees, space group P2(1)/n, R = 0.054 for 4082 reflections. The 18-crown-6 and guest molecules are linked by hydrogen bonds of NH . . .O(crown) and CH . . .O(crown) types based on the "head-to-tail" principle, alternating in infinite chains along the y axis in the crystal. Crystals II are triclinic with cell parameters a = 8.615(2), b = 9.249(2), c = 10.987(2) Angstrom, alpha = 106.86(3), beta = 95.25(3), gamma = 97.74(3)degrees, space group PI, R = 0.046 for 3006 reflections. The guest molecules are united into dimers by N-H . . .O=C hydrogen bonds. The 18-crown-6 molecules rind the dimer associates of the guest form chains along [110] in the crystal. Crystals III are monoclinic with cell dimensions a = 13.238(3), b = 19.004(4), c = 8.485(2) Angstrom, beta = 100.75(3)degrees, space group Cc, R = 0.051 for 2032 reflections. The crown ether molecule is disordered over two positions. The NH . . .O=C and NH . . .N type hydrogen bonds link the guest molecules into chains. The wetter molecules serve to bridge the chains with crown ether molecules, forming ribbons whose axis lies along the z direction in the crystal.