methyl 3-(2-bromo-4-methyl-3,6-dioxo-1,4-cyclohexadienyl)-2-hydroxy-4-(phenoxycarbonyloxy)butyrate | 84019-35-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: methyl 3-(2-bromo-4-methyl-3,6-dioxo-1,4-cyclohexadienyl)-2-hydroxy-4-(phenoxycarbonyloxy)butyrate
• 英文别名: methyl 3-(2-bromo-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-hydroxy-4-phenoxycarbonyloxybutanoate
• CAS: 84019-35-2
• 化学式: C₁₉H₁₇BrO₈
• 分子量: 453.243
• InChiKey: KLMBOWARINLBOG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  28
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  116
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  methyl 3-(2-bromo-4-methyl-3,6-dioxo-1,4-cyclohexadienyl)-2-hydroxy-4-(phenoxycarbonyloxy)butyrate 在 sodium azide 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以68%的产率得到methyl 3-(2-azido-4-methyl-3,6-dioxo-1,4-cyclohexadienyl)-2-hydroxy-4-(phenoxycarbonyloxy)butyrate
  参考文献：
  名称：

  Synthesis of 4,7-Indolequinones by Photoinduced Reaction of Azidoquinones

  摘要：

  Various azidoquinones were prepared from methyl 3-substituted 2,3-dihydro-5-hydroxy-6-methylbenzofuran-2-carboxylate. Irradiation of these azidoquinones gave methyl 3-substituted 6-methyl-4,7-dioxoindole-2-carboxylates, a model of mitomycin analogs, in a moderate yield.

  DOI：

  10.1246/bcsj.55.2922
• 作为产物：
  描述：

  methyl 4-bromo-2,3-dihydro-5-hydroxy-6-methyl-3-(phenoxycarbonyloxymethyl)benzofuran-2-carboxylate 在 ammonium cerium(IV) nitrate 作用下， 以 乙腈 为溶剂， 反应 0.25h， 以80%的产率得到methyl 3-(2-bromo-4-methyl-3,6-dioxo-1,4-cyclohexadienyl)-2-hydroxy-4-(phenoxycarbonyloxy)butyrate
  参考文献：
  名称：

  Synthesis of 4,7-Indolequinones by Photoinduced Reaction of Azidoquinones

  摘要：

  Various azidoquinones were prepared from methyl 3-substituted 2,3-dihydro-5-hydroxy-6-methylbenzofuran-2-carboxylate. Irradiation of these azidoquinones gave methyl 3-substituted 6-methyl-4,7-dioxoindole-2-carboxylates, a model of mitomycin analogs, in a moderate yield.

  DOI：

  10.1246/bcsj.55.2922

文献信息

• KOZUKA, TADASHI, BULL. CHEM. SOC. JAP., 1982, 55, N 9, 2922-2927
  作者：KOZUKA, TADASHI

  DOI：——

  日期：——