2-(2,3-dihydro-1,4-benzodioxin-6-yl)propionitrile | 193885-35-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二恶烷
• 英文名称: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)propionitrile
• 英文别名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile
• CAS: 193885-35-7
• 化学式: C₁₁H₁₁NO₂
• 分子量: 189.214
• InChiKey: NITKDHSNCCWFKR-UHFFFAOYSA-N

物化性质

• 沸点：
  316.1±41.0 °C(Predicted)
• 密度：
  1.169±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  42.2
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(2,3-dihydro-1,4-benzodioxin-6-yl)propionitrile 在 盐酸 作用下， 反应 14.0h， 以75%的产率得到2-(2,3-Dihydrobenzo[b][1,4]dioxin-7-yl)propanoic acid
  参考文献：
  名称：

  Synthesis and anti-inflammatory activity of rac-2-(2,3-dihydro-1,4-benzodioxin)propionic acid and its R and S enantiomers

  摘要：

  Racemic (R,S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propionic acid (3) has been prepared from 2,3-dihydro-1,4-benzodioxin. R-(-)-Pantolactone has been used as auxiliary for the synthesis of R-3 and S-3. The anti-inflammatory properties of the new carboxylic acids are described and compared with other anti-inflammatory agents. The highest activity is exhibited by compound S-3.

  DOI：

  10.1016/s0223-5234(97)84016-0
• 作为产物：
  描述：

  6-乙酰基-1,4-苯并二氧杂环 在 sodium tetrahydroborate 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 、 二甲基亚砜 为溶剂， 反应 58.0h， 生成 2-(2,3-dihydro-1,4-benzodioxin-6-yl)propionitrile
  参考文献：
  名称：

  Synthesis and anti-inflammatory activity of rac-2-(2,3-dihydro-1,4-benzodioxin)propionic acid and its R and S enantiomers

  摘要：

  Racemic (R,S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propionic acid (3) has been prepared from 2,3-dihydro-1,4-benzodioxin. R-(-)-Pantolactone has been used as auxiliary for the synthesis of R-3 and S-3. The anti-inflammatory properties of the new carboxylic acids are described and compared with other anti-inflammatory agents. The highest activity is exhibited by compound S-3.

  DOI：

  10.1016/s0223-5234(97)84016-0

文献信息

• Synthesis and anti-inflammatory activity of rac-2-(2,3-dihydro-1,4-benzodioxin)propionic acid and its R and S enantiomers
  作者：M.T. Vázquez、G Rosell、M.D. Pujol

  DOI：10.1016/s0223-5234(97)84016-0

  日期：1997.6

  Racemic (R,S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propionic acid (3) has been prepared from 2,3-dihydro-1,4-benzodioxin. R-(-)-Pantolactone has been used as auxiliary for the synthesis of R-3 and S-3. The anti-inflammatory properties of the new carboxylic acids are described and compared with other anti-inflammatory agents. The highest activity is exhibited by compound S-3.