6-(4-methoxyphenyl)-hexahydro-1,2,4,5-tetrazinan-3-one | 1015254-83-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 6-(4-methoxyphenyl)-hexahydro-1,2,4,5-tetrazinan-3-one
• 英文别名: 6-(4-Methoxyphenyl)-1,2,4,5-tetrazinan-3-one
• CAS: 1015254-83-7
• 化学式: C₉H₁₂N₄O₂
• 分子量: 208.22
• InChiKey: OBYXRVRKMVGLTG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  74.4
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-甲氧基苯甲醛 、 尿素 在 HO₄S^(1-)*Na⁽¹⁺⁾*O₂Si 、 ammonium acetate 作用下， 反应 0.05h， 以73%的产率得到6-(4-methoxyphenyl)-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.