Methyl 4-(2,3-dihydroxy-4-methoxy-6-methoxycarbonylphenyl)-7-methoxy-1,3-benzodioxole-5-carboxylate | 347885-76-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 单宁
• 英文名称: Methyl 4-(2,3-dihydroxy-4-methoxy-6-methoxycarbonylphenyl)-7-methoxy-1,3-benzodioxole-5-carboxylate
• 英文别名: methyl 4-(2,3-dihydroxy-4-methoxy-6-methoxycarbonylphenyl)-7-methoxy-1,3-benzodioxole-5-carboxylate
• CAS: 347885-76-1
• 化学式: C₁₉H₁₈O₁₀
• 分子量: 406.346
• InChiKey: YVOKQKHMISVOBZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  29
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  130
• 氢给体数：
  2
• 氢受体数：
  10

ADMET

代谢

甲基 4-(2,3-二羟基-4-甲氧基-6-甲氧基羰基苯基)-7-甲氧基-1,3-苯并二氧杂环戊烷-5-羧酸酯是双苯达酯在人體中的已知代谢物。

Methyl 4-(2,3-dihydroxy-4-methoxy-6-methoxycarbonylphenyl)-7-methoxy-1,3-benzodioxole-5-carboxylate is a known human metabolite of bifendate.

来源:NORMAN Suspect List Exchange

反应信息

• 作为反应物：
  描述：

  硫酸二甲酯 、 Methyl 4-(2,3-dihydroxy-4-methoxy-6-methoxycarbonylphenyl)-7-methoxy-1,3-benzodioxole-5-carboxylate 在 potassium carbonate 作用下， 以 甲醇 为溶剂， 生成 dimethyl 2',3'-methylenedioxy-2,3,4,4'-tetramethoxy-1,1'-biphenyl-6,6'-dicarboxylate
  参考文献：
  名称：

  Monoacetoxylation of Methylenedioxy Groups in Dimethyl 4,4'-Dimethoxy-2,3,2',3'-bismethylenedioxy-1,1'-biphenyl-6,6'-dicarboxylate with Lead Tetraacetate

  摘要：

  The utility of lead tetraacetate as a reagent for the monoacetoxylation of a methylenedioxy group in dimethyl 4,4'-dimethoxy-2,3,2'3'-bismeth-ylenedioxy-1,1'-biphenyl-6,6'-dicarboxylate (1a) is demonstrated. Mechanistic feature of the monoacetoxylation is discussed.

  DOI：

  10.3987/com-92-6323
• 作为产物：
  描述：

  联苯双酯 在 溶剂黄146 作用下， 以 苯 为溶剂， 反应 7.0h， 生成 Methyl 4-(2,3-dihydroxy-4-methoxy-6-methoxycarbonylphenyl)-7-methoxy-1,3-benzodioxole-5-carboxylate
  参考文献：
  名称：

  Monoacetoxylation of Methylenedioxy Groups in Dimethyl 4,4'-Dimethoxy-2,3,2',3'-bismethylenedioxy-1,1'-biphenyl-6,6'-dicarboxylate with Lead Tetraacetate

  摘要：

  The utility of lead tetraacetate as a reagent for the monoacetoxylation of a methylenedioxy group in dimethyl 4,4'-dimethoxy-2,3,2'3'-bismeth-ylenedioxy-1,1'-biphenyl-6,6'-dicarboxylate (1a) is demonstrated. Mechanistic feature of the monoacetoxylation is discussed.

  DOI：

  10.3987/com-92-6323

文献信息

• Monoacetoxylation of Methylenedioxy Groups in Dimethyl 4,4'-Dimethoxy-2,3,2',3'-bismethylenedioxy-1,1'-biphenyl-6,6'-dicarboxylate with Lead Tetraacetate
  作者：Masayuki Kimura、Yoshiyuki Matsuoka、Kunio Hosaka

  DOI：10.3987/com-92-6323

  日期：——

  The utility of lead tetraacetate as a reagent for the monoacetoxylation of a methylenedioxy group in dimethyl 4,4'-dimethoxy-2,3,2'3'-bismeth-ylenedioxy-1,1'-biphenyl-6,6'-dicarboxylate (1a) is demonstrated. Mechanistic feature of the monoacetoxylation is discussed.