2-(5-氯苯并呋喃-2-基)乙酸甲酯 | 1005328-52-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 中文名称: 2-(5-氯苯并呋喃-2-基)乙酸甲酯
• 英文名称: (5-chlorobenzofuran-2-yl)acetic acid methyl ester
• 英文别名: Methyl 2-(5-chlorobenzofuran-2-yl)acetate；methyl 2-(5-chloro-1-benzofuran-2-yl)acetate
• CAS: 1005328-52-8
• 化学式: C₁₁H₉ClO₃
• 分子量: 224.644
• InChiKey: RMTSEIWWNKIEIG-UHFFFAOYSA-N

物化性质

• 熔点：
  58-59 °C
• 沸点：
  308.0±27.0 °C(Predicted)
• 密度：
  1.312±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  39.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2932999099

反应信息

• 作为产物：
  描述：

  甲醇 、 一氧化碳 、 4-chloro-2-(1-hydroxyprop-2-ynyl)phenol 在 palladium(II) iodide potassium iodide 作用下， 25.0 ℃ 、9.12 MPa 条件下， 反应 15.0h， 以74%的产率得到(6-chloro-2-oxo-2H-chromen-3-yl)acetic acid methyl ester
  参考文献：
  名称：

  A Novel Palladium-Catalyzed Dicarbonylation Process Leading to Coumarins

  摘要：

  [GRAPHICS]A novel approach to coumarin derivatives has been developed starting from readily available 2-(1-hydroxyprop-2-ynyl)phenols, based on an unprecedented palladium-catalyzed dicarbonylation process. Reactions were carried out in the presence of catalytic amounts of PdI2 in conjunction with an excess of KI in MeOH as the solvent at room temperature and under 90 atm of CO to give 3-[(methoxycarbonyl)-methyl]coumarins in good to high isolated yields (62-87%).

  DOI：

  10.1021/jo702243m

文献信息

• GLUCOSYLCERAMIDE SYNTHASE INHIBITORS FOR THE TREATMENT OF DISEASES
  申请人：BioMarin Pharmaceutical Inc.

  公开号：EP3912977A1

  公开（公告）日：2021-11-24

  Described herein are compounds of Formula I, methods of making such compounds, pharmaceutical compositions and medicaments containing such compounds, and methods of using such compounds to treat or prevent diseases or conditions associated with the enzyme glucosylceramide synthase (GCS).

  本文描述了式 I 的化合物、制造此类化合物的方法、含有此类化合物的药物组合物和药物，以及使用此类化合物治疗或预防与葡萄糖酰胺合成酶 (GCS) 相关的疾病或病症的方法。
• A Novel Palladium-Catalyzed Dicarbonylation Process Leading to Coumarins
  作者：Bartolo Gabriele、Raffaella Mancuso、Giuseppe Salerno、Pierluigi Plastina

  DOI：10.1021/jo702243m

  日期：2008.1.1

  [GRAPHICS]A novel approach to coumarin derivatives has been developed starting from readily available 2-(1-hydroxyprop-2-ynyl)phenols, based on an unprecedented palladium-catalyzed dicarbonylation process. Reactions were carried out in the presence of catalytic amounts of PdI2 in conjunction with an excess of KI in MeOH as the solvent at room temperature and under 90 atm of CO to give 3-[(methoxycarbonyl)-methyl]coumarins in good to high isolated yields (62-87%).