diethyl 4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-semicarbazonocyclohexane-1,3-dicarboxylate | 1219612-98-2

• 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: diethyl 4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-semicarbazonocyclohexane-1,3-dicarboxylate
• 英文别名: diethyl 6-(carbamoylhydrazinylidene)-4-hydroxy-4-methyl-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate
• CAS: 1219612-98-2
• 化学式: C₂₀H₂₆N₄O₈
• 分子量: 450.448
• InChiKey: BBMXVUJQGVIVIC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  32
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  186
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  diethyl 2-(3-nitrophenyl)-4-hydroxy-6-oxo-4-methylcyclohexane-1,3-dicarboxylate 、 盐酸氨基脲 在 potassium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 以89%的产率得到diethyl 4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-semicarbazonocyclohexane-1,3-dicarboxylate
  参考文献：
  名称：

  Synthesis and structure of (thio)semicarbazonocyclohexanedicarboxylates. Crystalline and molecular structure of diethyl 4-hydroxy-4-methyl-2-phenyl-6-thiosemicarbazonocyclohexane-1,3-dicarboxylate

  摘要：

  Diethyl 2-aryl-4-hydroxy-4-methyl-6-(thio)semicarbazonocyclohexane-1,3-dicarboxylates were synthesized, and their structure was determined by (1)H and (13)C NMR spectroscopy, including the HSQC technique. The molecular and crystalline structure of diethyl 4-hydroxy-4-methyl-6-thiosemicarbazono-2-phenylcyclohexane-1,3-dicarboxylate was determined by X-ray analysis.

  DOI：

  10.1134/s1070428009120070