6-Benzyloxycarbonylamino-3-tert-butoxycarbonylamino-2-methyl-benzoic acid 2-trimethylsilanyl-ethyl ester | 206441-80-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 6-Benzyloxycarbonylamino-3-tert-butoxycarbonylamino-2-methyl-benzoic acid 2-trimethylsilanyl-ethyl ester
• CAS: 206441-80-7
• 化学式: C₂₆H₃₆N₂O₆Si
• 分子量: 500.667
• InChiKey: GAYUFBQJTXJVAR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.59
• 重原子数：
  35.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  102.96
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  6-Benzyloxycarbonylamino-3-tert-butoxycarbonylamino-2-methyl-benzoic acid 2-trimethylsilanyl-ethyl ester 在 盐酸 、 polyamine resin 作用下， 以 1,4-二氧六环 为溶剂， 生成 6-Benzyloxycarbonylamino-2-methyl-3-(3-phenyl-propionylamino)-benzoic acid 2-trimethylsilanyl-ethyl ester
  参考文献：
  名称：

  Flynn, Daniel L.; Devraj, Rajesh V.; Naing, Win, Medicinal Chemistry Research, 1998, vol. 8, # 4-5, p. 219 - 243

  摘要：

  DOI：
• 作为产物：
  描述：

  1,1-dimethylethyl(1,4-dihydro-5-methyl-2,4-dioxo-2H-3,1-benzoxazin-6-yl)carbamate 在 吡啶 、 potassium carbonate 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 121.0h， 生成 6-Benzyloxycarbonylamino-3-tert-butoxycarbonylamino-2-methyl-benzoic acid 2-trimethylsilanyl-ethyl ester
  参考文献：
  名称：

  Solution-phase parallel synthesis of a benzoxazinone library using complementary molecular reactivity and molecular recognition (CMR/R) purification technology

  摘要：

  A solution-phase synthesis of a benzoxazinone library is described. The five-step synthesis is accomplished using combinations of complementary molecular reactivity and molecular recognition (CMR/R) purification concepts, including reactant-sequestering resins, reagent-sequestering resins, sequestration-enabling-reagents, reaction-quenching resins, as well as the judicious use of polymeric reagents. The multi-step synthesis affords the desired benzoxazinone products in excellent purities and yields. This study demonstrates that multi-step library syntheses can be performed in solution-phase, and that utilization of CMR/R purification strategies as the sole method of purification can lead to products of high purity. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(98)00132-x