5-溴-6-氯烟酸乙酯 | 952063-30-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 5-溴-6-氯烟酸乙酯
• 英文名称: ethyl 5-bromo-6-chloronicotinate
• 英文别名: ethyl 5-bromo-6-chloropyridine-3-carboxylate
• CAS: 952063-30-8
• 化学式: C₈H₇BrClNO₂
• 分子量: 264.506
• InChiKey: ZKAIZRTVEQRPSC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  39.2
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933399090

反应信息

• 作为反应物：
  描述：

  5-溴-6-氯烟酸乙酯 在 三乙胺 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 16.17h， 生成 ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-bromonicotinate
  参考文献：
  名称：

  A novel series of piperazinyl-pyridine ureas as antagonists of the purinergic P2Y12 receptor

  摘要：

  A novel series of P2Y(12) antagonists for development of drugs within the antiplatelet area is presented. The synthesis of the piperazinyl-pyridine urea derivatives and their structure-activity relationships (SAR) are described. Several compounds showed P2Y(12) antagonistic activities in the sub-micromolar range. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.03.088
• 作为产物：
  描述：

  3-bromo-5-(ethoxycarbonyl)pyridine-1-oxide 在 草酰氯 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 5-溴-6-氯烟酸乙酯 、 5-溴-2-氯烟酸乙酯
  参考文献：
  名称：

  1,1-ADEQUATE，HMBC和密度泛函理论在确定吡啶N-氧化物卤代反应中的区域选择性中的应用

  摘要：

  1,1-ADEQUATE光谱清楚地显示了特定的两键质子与碳的相关性，以明确地区分邻卤代吡啶的主要和次要区域异构体，并有助于分配相应的质子和碳化学位移。由去质子化引起的区域异构中间体的M06-2X / 6-31 + G（d，p）自由能正确预测了实验观察到的偏好，因此可用于调整取代基的模式，以产生所需的区域化学结果。

  DOI：

  10.1021/acs.orglett.6b00370

文献信息

• [EN] FUSED HETEROCYCLIC COMPOUNDS AND THEIR USE AS PEST CONTROL AGENTS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES CONDENSÉS ET LEUR UTILISATION EN TANT QU'AGENTS DE LUTTE CONTRE LES NUISIBLES
  申请人：PI INDUSTRIES LTD

  公开号：WO2020178789A1

  公开（公告）日：2020-09-10

  The present invention discloses a fused heterocyclic compound of general formula (I), Formula (I) wherein, R1, R3, X, A, m and n are as defined in the detailed description. The present invention further discloses methods for their preparation and use of the fused heterocyclic compounds of general formula (I) as a pest control agent.

  本发明公开了一种通式(I)的融合杂环化合物，其中，R1、R3、X、A、m和n如详细描述中定义。本发明还公开了通式(I)的融合杂环化合物的制备方法及其作为杀虫剂的使用方法。
• New Pyridine Analogues II
  申请人：Brickmann Kay

  公开号：US20070244088A1

  公开（公告）日：2007-10-18

  The present invention relates to certain new pyridin analogues of Formula (I) to processes for preparing such compounds, to their utility in medicine in general and especially as P2Y 12 inhibitors and as anti-thrombotic agents, etc, their use as medicaments in cardiovascular diseases as well as pharmaceutical compositions containing them.

  本发明涉及某些新的Formula (I)的吡啶类似物，涉及制备这类化合物的方法，它们在医学上的用途，特别是作为P2Y12受体拮抗剂和抗血栓药物等，它们在心血管疾病中作为药物的用途，以及含有它们的药物组合物。
• Highly Regioselective Halogenation of Pyridine <i>N</i>-Oxide: Practical Access to 2-Halo-Substituted Pyridines
  作者：Ying Chen、Jinkun Huang、Tsang-Lin Hwang、Maosheng J. Chen、Jason S. Tedrow、Robert P. Farrell、Matthew M. Bio、Sheng Cui

  DOI：10.1021/acs.orglett.5b01057

  日期：2015.6.19

  A highly efficient and regioselective halogenation reaction of unsymmetrical pyridine N-oxide under mild conditions is described. The methodology provides a practical access to various 2-halo-substituted pyridines, which are pharmaceutically important intermediates.

  描述了在温和条件下不对称吡啶N-氧化物的高效和区域选择性卤化反应。该方法提供了各种药学上重要的中间体，各种2-卤代吡啶的实用途径。
• Pyridine Analogues II
  申请人：Brickmann Kay

  公开号：US20090186876A1

  公开（公告）日：2009-07-23

  The present invention relates to certain new pyridin analogues of Formula (I) [Chemical formula should be inserted here. Please see paper copy] Formula (I) to processes for preparing such compounds, to their utility in medicine in general and especially as P2Y 12 inhibitors and as anti-trombotic agents etc, their use as medicaments in cardiovascular diseases as well as pharmaceutical compositions containing them.

  本发明涉及某些新的Formula (I) [化学式应在此处插入。请参阅纸质副本]的吡啶类似物，以及制备这些化合物的过程，它们在医学上的用途，特别是作为P2Y12抑制剂和抗血栓药物等，它们在心血管疾病中用作药物以及包含它们的制药组合物。
• Discovery of dual GyrB/ParE inhibitors active against Gram-negative bacteria
  作者：Soo Yei Ho、Weiling Wang、Fui Mee Ng、Yun Xuan Wong、Zhi Ying Poh、Sum Wai Eldwin Tan、Shi Hua Ang、Si Si Liew、Yin Sze Joyner Wong、Yvonne Tan、Anders Poulsen、Vishal Pendharkar、Kanda Sangthongpitag、John Manchester、Gregory Basarab、Jeffrey Hill、Thomas H. Keller、Joseph Cherian

  DOI：10.1016/j.ejmech.2018.08.025

  日期：2018.9

  Even though many GyrB and ParE inhibitors have been reported in the literature, few possess activity against Gram-negative bacteria. This is primarily due to limited permeability across Gram-negative bacterial membrane as well as bacterial efflux mechanisms. Permeability of compounds across Gramnegative bacterial membranes depends on many factors including physicochemical properties of the inhibitors. Herein, we show the optimization of pyridylureas leading to compounds with potent activity against Gram-negative bacterial species such as P.aeruginosa, E.coli and A.baumannii. (C) 2018 Elsevier Masson SAS. All rights reserved.