4-(2-氰乙基)苯基硼酸 | 905971-98-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-(2-氰乙基)苯基硼酸
• 中文别名: 4-(2-氰基乙基)苯硼酸
• 英文名称: 4-(2-cyanoethyl)phenylboronic acid
• 英文别名: (4-(2-Cyanoethyl)phenyl)boronic acid；[4-(2-cyanoethyl)phenyl]boronic acid
• CAS: 905971-98-4
• 化学式: C₉H₁₀BNO₂
• mdl: MFCD13195661
• 分子量: 174.995
• InChiKey: HHRXZPURHTWUJL-UHFFFAOYSA-N

物化性质

• 沸点：
  412.1±47.0 °C(Predicted)
• 密度：
  1.16±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  64.2
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(2-氰乙基)苯基硼酸 、 3-chloro-N,N,5,7-tetramethylbenzo[b]thiophene-2-carboxamide 在 水 、 palladium diacetate 、 cesium fluoride 、 三正丁基叠氮化锡 、 2-二环己膦基-2'-(N,N-二甲胺)-联苯 作用下， 以 1,4-二氧六环 、 甲苯 为溶剂， 生成 3-(4-(2-(2H-tetrazol-5-yl)ethyl)phenyl)-N,N,5,7-tetramethylbenzo[b]thiophene-2-carboxamide
  参考文献：
  名称：

  The identification of substituted benzothiophene derivatives as PGE2 subtype 4 receptor antagonists: From acid to non-acid

  摘要：

  We disclose herein our preliminary SAR study on the identification of substituted benzothiophene derivatives as PGE(2) subtype 4 receptor antagonists. A potent EP4 antagonist 6a (K-i = 1.4 nM with 10% HSA) was identified. Furthermore, we found that an acidic group was not essential for the EP4 antagonizing activity in the series and neutral replacements were identified. This opens a new direction for future EP4 antagonist design. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.118

文献信息

• [EN] HETEROCYCLIC COMPOUNDS AS DELTA-5 DESATURASE INHIBITORS AND METHODS OF USE<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES UTILISÉS EN TANT QU'INHIBITEURS DE DELTA-5 DÉSATURASE ET PROCÉDÉS D'UTILISATION
  申请人：AMGEN INC

  公开号：WO2021108404A1

  公开（公告）日：2021-06-03

  The present disclosure provides compounds useful for the inhibition of Delta-5 Desaturase ("D5D"). The compounds have a general Formula (I): wherein the variables of Formula (I) are defined herein. This disclosure also provides pharmaceutical compositions comprising the compounds, uses of the compounds, and compositions for treatment of, for example, a metabolic or cardiovascular disorder. Further, the disclosure provides intermediates useful in the synthesis of compounds of Formula (I).

  本公开提供了用于抑制Delta-5 Desaturase ("D5D")的化合物。这些化合物具有一般的化学式（I）：其中化学式（I）中的变量在此处定义。本公开还提供了包括这些化合物的药物组合物，这些化合物的用途，以及用于治疗代谢或心血管疾病等疾病的组合物。此外，本公开提供了在合成化学式（I）化合物中有用的中间体。
• The identification of substituted benzothiophene derivatives as PGE2 subtype 4 receptor antagonists: From acid to non-acid
  作者：Lianhai Li、Marie-Claude Mathieu、Danielle Denis、Alex G. Therien、Zhaoyin Wang

  DOI：10.1016/j.bmcl.2010.11.118

  日期：2011.1

  We disclose herein our preliminary SAR study on the identification of substituted benzothiophene derivatives as PGE(2) subtype 4 receptor antagonists. A potent EP4 antagonist 6a (K-i = 1.4 nM with 10% HSA) was identified. Furthermore, we found that an acidic group was not essential for the EP4 antagonizing activity in the series and neutral replacements were identified. This opens a new direction for future EP4 antagonist design. (C) 2010 Elsevier Ltd. All rights reserved.