4-(5-Isobutyl-1,2,3,4-tetrahydro-7-oxa-6,9,11-triaza-benzo[c]fluoren-8-yl)-piperazine-1-carboxylic acid ethyl ester | 896821-23-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 4-(5-Isobutyl-1,2,3,4-tetrahydro-7-oxa-6,9,11-triaza-benzo[c]fluoren-8-yl)-piperazine-1-carboxylic acid ethyl ester
• 英文别名: ethyl 4-[8-(2-methylpropyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]piperazine-1-carboxylate
• CAS: 896821-23-1
• 化学式: C₂₄H₃₁N₅O₃
• 分子量: 437.542
• InChiKey: FRSOCEUVZBPGQL-UHFFFAOYSA-N

物化性质

• 沸点：
  592.8±50.0 °C(Predicted)
• 密度：
  1.247±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  84.6
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  ethyl 4-cyano-2-(1-isobutyl-5,6,7,8-tetrahydro-3-isoquinolinyloxy)acetate 在 sodium ethanolate 、 三氯氧磷 作用下， 以 乙醇 为溶剂， 反应 18.0h， 生成 4-(5-Isobutyl-1,2,3,4-tetrahydro-7-oxa-6,9,11-triaza-benzo[c]fluoren-8-yl)-piperazine-1-carboxylic acid ethyl ester
  参考文献：
  名称：

  New heterocyclic systems based on 5,6,7,8-tetrahydroisoquinolines

  摘要：

  A method has been developed for the synthesis of new 8-amino-substituted 5-propyl(isobutyl)-1,2,3,4-tetra-hydropyrimido[4',5':4,5]furo[2,3-c]isoquinolines from 3-oxo derivatives of 5,6,7,8-tetra-hydroisoquinolines. Isomeric triazoles, condensed at the edge [c] of the pyrimidine ring, have been obtained from the 8-hydrazino derivatives. A Dimroth rearrangement was carried out in acidic medium.

  DOI：

  10.1007/s10593-013-1192-6

文献信息

• New heterocyclic systems based on 5,6,7,8-tetrahydroisoquinolines
  作者：S. N. Sirakanyan、V. G. Kartsev、A. A. Hovakimyan、A. S. Noravyan、A. A. Shakhatuni

  DOI：10.1007/s10593-013-1192-6

  日期：2013.2

  A method has been developed for the synthesis of new 8-amino-substituted 5-propyl(isobutyl)-1,2,3,4-tetra-hydropyrimido[4',5':4,5]furo[2,3-c]isoquinolines from 3-oxo derivatives of 5,6,7,8-tetra-hydroisoquinolines. Isomeric triazoles, condensed at the edge [c] of the pyrimidine ring, have been obtained from the 8-hydrazino derivatives. A Dimroth rearrangement was carried out in acidic medium.