2-Propanol, 1-(2H-1-benzopyran-8-yloxy)-3-isopropylamino- | 35633-07-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 2-Propanol, 1-(2H-1-benzopyran-8-yloxy)-3-isopropylamino-
• 英文别名: 1-(2H-chromen-8-yloxy)-3-(propan-2-ylamino)propan-2-ol
• CAS: 35633-07-9
• 化学式: C₁₅H₂₁NO₃
• 分子量: 263.337
• InChiKey: AOAAYPLWACJRPU-UHFFFAOYSA-N

物化性质

• 沸点：
  433.9±45.0 °C(Predicted)
• 密度：
  1.124±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  50.7
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  尼普地洛 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 苯 为溶剂， 生成 2-Propanol, 1-(2H-1-benzopyran-8-yloxy)-3-isopropylamino-
  参考文献：
  名称：

  Structures of [M-44]+ ions in the electron impact and fast atom bombardment mass spectra of the β-blocker nipradilol with a nitrate ester group

  摘要：

  AbstractBoth electron impact (EI) and fast atom bombardment (liquid secondary ion mass spectrometry) (FAB(LSIMS)) spectra of tbe antihypertensive drug nipradilol (3,4‐dihydro‐8‐(2‐hydroxy‐3‐isopropylamino)propoxy‐3‐nitroxy‐2 H‐l‐benzopyran) and it analogues exhibit intense [M ‐ 44]+ peaks. However, high‐resolution measurements and tandem mass spectrometric techniques clarified that the composition of the ion produced by EI is [M‐C2H4O]+, whereas that of the ion produced by FAB(LSIMS) is [M ‐ NO2 + 2H]+. FAB collision‐activated dissociation‐tandem mass spectrometry revealed that the structure of the latter ion corresponds to the MH+ of the hydrolysis product of the nitrate ester group.

  DOI：

  10.1002/oms.1210250305

文献信息

• Structures of [M-44]+ ions in the electron impact and fast atom bombardment mass spectra of the β-blocker nipradilol with a nitrate ester group
  作者：Michiaki Yoneda、Kazuo Tsujimoto、Mamoru Ohashi、Masami Shiratsuchi、Yasushi Ohkawa

  DOI：10.1002/oms.1210250305

  日期：1990.3

  AbstractBoth electron impact (EI) and fast atom bombardment (liquid secondary ion mass spectrometry) (FAB(LSIMS)) spectra of tbe antihypertensive drug nipradilol (3,4‐dihydro‐8‐(2‐hydroxy‐3‐isopropylamino)propoxy‐3‐nitroxy‐2 H‐l‐benzopyran) and it analogues exhibit intense [M ‐ 44]+ peaks. However, high‐resolution measurements and tandem mass spectrometric techniques clarified that the composition of the ion produced by EI is [M‐C2H4O]+, whereas that of the ion produced by FAB(LSIMS) is [M ‐ NO2 + 2H]+. FAB collision‐activated dissociation‐tandem mass spectrometry revealed that the structure of the latter ion corresponds to the MH+ of the hydrolysis product of the nitrate ester group.