3-butyl-5-fluoro-1(3H)-isobenzofuranone | 950681-39-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 英文名称: 3-butyl-5-fluoro-1(3H)-isobenzofuranone
• 英文别名: 3-butyl-5-fluoro-3H-2-benzofuran-1-one
• CAS: 950681-39-7
• 化学式: C₁₂H₁₃FO₂
• 分子量: 208.232
• InChiKey: KSHFASMFVFAAIF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  正溴丁烷 、 5-氟-3-羟基-2-苯并呋喃-1(3H)-酮 在 magnesium 、 盐酸 、 氯化铵 作用下， 以 乙醚 、 四氢呋喃 、 水 为溶剂， 反应 2.5h， 生成 3-butyl-5-fluoro-1(3H)-isobenzofuranone
  参考文献：
  名称：

  Synthesis and biological activity of n-butylphthalide derivatives

  摘要：

  A series of n-butylphthalide derivatives were designed and synthesized. The in vitro activities of these compounds were evaluated by a resting tension of isolated rat thoracic aorta ring assay. Compounds 4g and 41 were found to be more active than n-butylphthalide. (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.01.036

文献信息

• Synthesis and biological activity of n-butylphthalide derivatives
  作者：Wei Wang、Xue-Xiang Cha、John Reiner、Yuan Gao、Hai-Ling Qiao、Jia-Xiang Shen、Jun-Biao Chang

  DOI：10.1016/j.ejmech.2010.01.036

  日期：2010.5

  A series of n-butylphthalide derivatives were designed and synthesized. The in vitro activities of these compounds were evaluated by a resting tension of isolated rat thoracic aorta ring assay. Compounds 4g and 41 were found to be more active than n-butylphthalide. (C) 2010 Elsevier Masson SAS. All rights reserved.