4-(benzyloxy)-7-(bromoacetyl)-1,3-benzothiazol-2(3H)-one | 662111-35-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: 4-(benzyloxy)-7-(bromoacetyl)-1,3-benzothiazol-2(3H)-one
• 英文别名: 7-(2-bromoacetyl)-4-phenylmethoxy-3H-1,3-benzothiazol-2-one
• CAS: 662111-35-5
• 化学式: C₁₆H₁₂BrNO₃S
• 分子量: 378.246
• InChiKey: YUPXTVGBQAVLPF-UHFFFAOYSA-N

物化性质

• 密度：
  1.576±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  22
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  80.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(benzyloxy)-7-(bromoacetyl)-1,3-benzothiazol-2(3H)-one 在 sodium azide 、 硼烷四氢呋喃络合物 、 palladium on carbon 、 (1R,2S)-1-氨基-2-茚醇 、 氢气 、 sodium cyanoborohydride 、 溶剂黄146 、 sodium iodide 作用下， 以 甲醇 、 乙醇 、 二甲基亚砜 为溶剂， 生成 N-butyl-N-(2-{[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-2,3-dihydro-1,3-benzothiazol-7-yl)ethyl]amino}ethyl)-3-(2-phenylethoxy)propanamide
  参考文献：
  名称：

  Design driven HtL: The discovery and synthesis of new high efficacy β 2 -agonists

  摘要：

  The design and synthesis of a new series of high efficacy beta(2)-agonists devoid of the key benzylic alcohol present in previously described highly efficacious beta(2)-agonists is reported. A hypothesis for the unprecedented level of efficacy is proposed based on considerations of beta(2)-adrenoceptor crystal structure, other biophysical data and modeling studies. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.04.135
• 作为产物：
  描述：

  7-乙酰基-4-羟基-1,3-苯并噻唑-2(3H)-酮 在 phenyltrimethylammonium tribromide 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 N-甲基吡咯烷酮 为溶剂， 生成 4-(benzyloxy)-7-(bromoacetyl)-1,3-benzothiazol-2(3H)-one
  参考文献：
  名称：

  Design driven HtL: The discovery and synthesis of new high efficacy β 2 -agonists

  摘要：

  The design and synthesis of a new series of high efficacy beta(2)-agonists devoid of the key benzylic alcohol present in previously described highly efficacious beta(2)-agonists is reported. A hypothesis for the unprecedented level of efficacy is proposed based on considerations of beta(2)-adrenoceptor crystal structure, other biophysical data and modeling studies. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.04.135

文献信息

• Arylethanolamine beta2-adrenoreceptor agonist compounds
  申请人：Biggadike Keith

  公开号：US20060111344A1

  公开（公告）日：2006-05-25

  The present invention relates to compounds of formula (I) as defined herein and salts or solvates thereof. Processes for preparing these compounds and pharmaceutical formulations containing them are also disclosed, as well as methods for the prophylaxis of treatment of a clinical condition using such compounds.

  本发明涉及以下式(I)的化合物及其盐或溶剂合物。本发明还揭示了制备这些化合物和含有它们的制药配方，以及使用这些化合物预防或治疗临床病症的方法。
• Arylethanolamine β2-adrenoreceptor agonist compounds
  申请人：Glaxo Group Limited

  公开号：US07402598B2

  公开（公告）日：2008-07-22

  The present invention relates to compounds of formula (I) as defined herein and salts or solvates thereof. Processes for preparing these compounds and pharmaceutical formulations containing them are also disclosed, as well as methods for the prophylaxis of treatment of a clinical condition using such compounds.

  本发明涉及公式（I）所定义的化合物及其盐或溶剂化物。还公开了制备这些化合物的方法和含有它们的药物配方，以及使用这些化合物预防或治疗临床疾病的方法。
• [EN] ARYLETHANOLAMINE BETA2-ADRENORECEPTOR AGONIST COMPOUNDS<br/>[FR] COMPOSES MEDICAMENTEUX
  申请人：GLAXO GROUP LTD

  公开号：WO2004016578A3

  公开（公告）日：2004-06-10
• US7402598B2
  申请人：——

  公开号：US7402598B2

  公开（公告）日：2008-07-22