1-(1,1-dimethoxymethyl)-3,3-dimethyl-7-(1,5-dimethoxypent-3-yl)-2,3-dihydrodipyrrin | 938184-24-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(1,1-dimethoxymethyl)-3,3-dimethyl-7-(1,5-dimethoxypent-3-yl)-2,3-dihydrodipyrrin
• 英文别名: 2-(dimethoxymethyl)-5-[[3-(1,5-dimethoxypentan-3-yl)-1H-pyrrol-2-yl]methylidene]-4,4-dimethyl-3H-pyrrole
• CAS: 938184-24-8
• 化学式: C₂₁H₃₄N₂O₄
• 分子量: 378.512
• InChiKey: YGMCPLIUXOQILZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  27
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  65.1
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-(1,1-dimethoxymethyl)-3,3-dimethyl-7-(1,5-dimethoxypent-3-yl)-2,3-dihydrodipyrrin 在 三氟化硼乙醚 作用下， 以 乙腈 为溶剂， 反应 18.0h， 以13%的产率得到2,12-bis(1,5-dimethoxypent-3-yl)-8,8,18,18-tetramethylbacteriochlorin
  参考文献：
  名称：

  Swallowtail Bacteriochlorins. Lipophilic Absorbers for the Near-Infrared

  摘要：

  Bacteriochlorins absorb strongly in the near-infrared spectral region and hence are ideally suited for diverse photomedical applications, yet naturally occurring bacteriochlorins have limited stability and synthetic malleability. A de novo route has been exploited to prepare synthetic bacteriochlorins that bear a geminal dimethyl group in each pyrroline ring for stability and a symmetrically branched 1,5-dimethoxypentyl group attached to each pyrrole ring for solubility in lipophilic media.

  DOI：

  10.1021/ol800436u
• 作为产物：
  描述：

  1,1-dimethoxy-4,4-dimethyl-6-[3-(1,5-dimethoxypent-3-yl)pyrrol-2-yl]-5-nitro-2-hexanone 在 sodium methylate 、 sodium hydroxide 、 ammonium acetate 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 17.0h， 以44%的产率得到1-(1,1-dimethoxymethyl)-3,3-dimethyl-7-(1,5-dimethoxypent-3-yl)-2,3-dihydrodipyrrin
  参考文献：
  名称：

  Swallowtail Bacteriochlorins. Lipophilic Absorbers for the Near-Infrared

  摘要：

  Bacteriochlorins absorb strongly in the near-infrared spectral region and hence are ideally suited for diverse photomedical applications, yet naturally occurring bacteriochlorins have limited stability and synthetic malleability. A de novo route has been exploited to prepare synthetic bacteriochlorins that bear a geminal dimethyl group in each pyrroline ring for stability and a symmetrically branched 1,5-dimethoxypentyl group attached to each pyrrole ring for solubility in lipophilic media.

  DOI：

  10.1021/ol800436u