6-(3-nitrophenyl)-hexahydro-1,2,4,5-tetrazinan-3-one | 1015254-84-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 6-(3-nitrophenyl)-hexahydro-1,2,4,5-tetrazinan-3-one
• 英文别名: 6-(3-Nitrophenyl)-1,2,4,5-tetrazinan-3-one；6-(3-nitrophenyl)-1,2,4,5-tetrazinan-3-one
• CAS: 1015254-84-8
• 化学式: C₈H₉N₅O₃
• 分子量: 223.191
• InChiKey: WUFHCBTXVIEXFG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  111
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  间硝基苯甲醛 、 尿素 在 HO₄S^(1-)*Na⁽¹⁺⁾*O₂Si 、 ammonium acetate 作用下， 反应 0.06h， 以70%的产率得到6-(3-nitrophenyl)-hexahydro-1,2,4,5-tetrazinan-3-one
  参考文献：
  名称：

  Environmentally safe one-pot solvent-free synthesis of 6-aryl-1,2,4,5-tetrazinane-3-thiones(ones) catalyzed by NaHSO4-SiO2

  摘要：

  One-pot condensation of thiourea (urea), diverse aromatic aldehydes, and ammonium acetate in the presence of repeatedly usable heterogeneous catalyst NaHSO4-SiO2 in the absence of solvent under the microwave irradiation proceeds faster and with better yields of 6-aryl-1,2,4,5-tetrazinane-3-thiones(ones) that under common heating. Compounds synthesized exist as a rule as two isomers distinguished by the position of the phenyl ring: It is located in the major isomer nearly in the equatorial position, in the minor one, close to axial position.

  DOI：

  10.1134/s1070428009110220

文献信息

• Environmentally safe one-pot solvent-free synthesis of 6-aryl-1,2,4,5-tetrazinane-3-thiones(ones) catalyzed by NaHSO4-SiO2
  作者：V. Kanagarajan、P. Sureshkumar、J. Thanusu、M. Gopalakrishnan

  DOI：10.1134/s1070428009110220

  日期：2009.11

  One-pot condensation of thiourea (urea), diverse aromatic aldehydes, and ammonium acetate in the presence of repeatedly usable heterogeneous catalyst NaHSO4-SiO2 in the absence of solvent under the microwave irradiation proceeds faster and with better yields of 6-aryl-1,2,4,5-tetrazinane-3-thiones(ones) that under common heating. Compounds synthesized exist as a rule as two isomers distinguished by the position of the phenyl ring: It is located in the major isomer nearly in the equatorial position, in the minor one, close to axial position.