tert-butyl 4-(2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-yl)piperazine-1-carboxylate | 930836-40-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: tert-butyl 4-(2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-yl)piperazine-1-carboxylate
• 英文别名: tert-butyl 4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
• CAS: 930836-40-1
• 化学式: C₂₁H₂₆N₄O₂S
• 分子量: 398.529
• InChiKey: NIHYBKXNHZSMPW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  28
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  85.4
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-(2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-yl)piperazine-1-carboxylate 在 三氟乙酸 作用下， 反应 3.0h， 以93%的产率得到2-甲基-4-(1-哌嗪基)-10H-噻吩并[2,3-b][1,5]苯并二氮杂卓
  参考文献：
  名称：

  [11C]Olanzapine, radiosynthesis and lipophilicity of a new potential PET 5-HT2 and D2 receptor radioligand

  摘要：

  Olanzapine and its precursor desmethyl-Olanzapine were synthesized from malononitrile, propionaldehyde, 1-fluoro-2-nitrobenzene, and substituted piperazine in 4, 4, 5, and 5 steps with 35%, 32%, 26%, and 32% overall chemical yield, respectively. [C-11]Olanzapine was prepared from desmethyl-Olanzapine with [C-11]CH3OTf through N-[C-11]methylation and isolated by HPLC combined with solid-phase extraction (SPE) in 40-50% radiochemical yield based on [C-11]CO2 and decay corrected to end of bombardment (EOB), with 370-740 GBq/mu mol specific activity at EOB. The calculated Log P (C Log P) value of [C-11]Olanzapine is 3.39. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.02.045
• 作为产物：
  描述：

  2-氨基-3-氰基-5-甲基噻吩 在 盐酸 、 tin(II) chloride dihdyrate 、 sodium hydride 作用下， 以 四氢呋喃 、 乙醇 、 水 、 二甲基亚砜 、 甲苯 、 mineral oil 为溶剂， 反应 39.0h， 生成 tert-butyl 4-(2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-yl)piperazine-1-carboxylate
  参考文献：
  名称：

  [11C]Olanzapine, radiosynthesis and lipophilicity of a new potential PET 5-HT2 and D2 receptor radioligand

  摘要：

  Olanzapine and its precursor desmethyl-Olanzapine were synthesized from malononitrile, propionaldehyde, 1-fluoro-2-nitrobenzene, and substituted piperazine in 4, 4, 5, and 5 steps with 35%, 32%, 26%, and 32% overall chemical yield, respectively. [C-11]Olanzapine was prepared from desmethyl-Olanzapine with [C-11]CH3OTf through N-[C-11]methylation and isolated by HPLC combined with solid-phase extraction (SPE) in 40-50% radiochemical yield based on [C-11]CO2 and decay corrected to end of bombardment (EOB), with 370-740 GBq/mu mol specific activity at EOB. The calculated Log P (C Log P) value of [C-11]Olanzapine is 3.39. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.02.045