3-(1-hydroxy-1-methylethyl)-5-methoxyisochromen-1-one

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 异香豆素及其衍生物
• 英文名称: 3-(1-hydroxy-1-methylethyl)-5-methoxyisochromen-1-one
• 英文别名: 3-(2-Hydroxypropan-2-yl)-5-methoxyisochromen-1-one
• 化学式: C₁₃H₁₄O₄
• 分子量: 234.252
• InChiKey: DEIKCPDGDHKPMU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-氨基-3-甲氧基苯甲酸 在 copper(l) iodide 盐酸 、 palladium on activated charcoal 、 三乙胺 、 三苯基膦 、 sodium nitrite 作用下， 以 乙醇 、 水 为溶剂， 反应 28.83h， 生成 3-(1-hydroxy-1-methylethyl)-5-methoxyisochromen-1-one
  参考文献：
  名称：

  Synthesis of Isocoumarins via Pd/C-Mediated Reactions of o-Iodobenzoic Acid with Terminal Alkynes

  摘要：

  The coupling reaction of o-iodobenzoic acid with terminal alkynes by using a catalyst system of 10% Pd/C-Et3N-CuI-PPh3 has been studied in a variety of solvents. 3-Substituted isocoumarins were formed in good yields and with good regioselectivity when the reaction was performed in EtOH.

  DOI：

  10.1021/jo050440e

文献信息

• Synthesis of Isocoumarins via Pd/C-Mediated Reactions of <i>o</i>-Iodobenzoic Acid with Terminal Alkynes
  作者：Venkataraman Subramanian、Venkateswara Rao Batchu、Deepak Barange、Manojit Pal

  DOI：10.1021/jo050440e

  日期：2005.6.1

  The coupling reaction of o-iodobenzoic acid with terminal alkynes by using a catalyst system of 10% Pd/C-Et3N-CuI-PPh3 has been studied in a variety of solvents. 3-Substituted isocoumarins were formed in good yields and with good regioselectivity when the reaction was performed in EtOH.