6-氯-5-氰基-2-(三氟甲基)烟酸乙酯 | 175277-73-3

• 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: 6-氯-5-氰基-2-(三氟甲基)烟酸乙酯
• 中文别名: 6-氯-5-氰基-2-(三氟甲基)烟碱酸乙酯
• 英文名称: ethyl 6-chloro-5-cyano-2-(trifluoromethyl)nicotinate
• 英文别名: ethyl 6-chloro-5-cyano-2-trifluoromethyl-nicotinate；ethyl 6-chloro-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
• CAS: 175277-73-3
• 化学式: C₁₀H₆ClF₃N₂O₂
• 分子量: 278.618
• InChiKey: PMDLSQHFIADYJD-UHFFFAOYSA-N

物化性质

• 熔点：
  81°C
• 沸点：
  325.0±42.0 °C(Predicted)
• 密度：
  1.47±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  63
• 氢给体数：
  0
• 氢受体数：
  7

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S23,S36/37/39
• 危险类别码：
  R20/21/22
• 海关编码：
  2933399090
• 储存条件：
  2-8°C

反应信息

• 作为反应物：
  描述：

  6-氯-5-氰基-2-(三氟甲基)烟酸乙酯 在 三乙胺 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 16.33h， 生成 ethyl 6-(4-{[(2-chlorophenyl)amino]carbonyl}piperazin-1-yl)-5-cyano-2-(trifluoro-methyl)nicotinate
  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：

  乙氧基-2-亚甲基三氟乙酰乙酸乙酯 在 草酰氯 、 sodium ethanolate 、 N,N-二甲基甲酰胺 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 32.0h， 生成 6-氯-5-氰基-2-(三氟甲基)烟酸乙酯
  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

文献信息

• [EN] INHIBITORS OF TRYPTOPHAN DIOXYGENASES (IDO1 AND TDO) AND THEIR USE IN THERAPY<br/>[FR] INHIBITEURS DE TRYPTOPHANE DIOXYGÉNASES (IDO1 ET TDO) ET LEUR UTILISATION EN THÉRAPIE
  申请人：AUCKLAND UNISERVICES LTD

  公开号：WO2016024233A1

  公开（公告）日：2016-02-18

  Pharmaceutical compositions comprising 3-aminoisoxazolopyridine compounds of the Formula I having IDO1 and/or TDO inhibitory activity are described, where W is CR1, N or N-oxide; X is CR2, N or N-oxide; Y is CR3, N or N-oxide; Z is CR4, N or N-oxide; and at least one of W, X, Y, and Z is N or N-oxide; and R9 and R10 are as defined. Also described are methods of using such compounds in the treatment of various conditions, such as cancer.

  描述了包含具有IDO1和/or TDO抑制活性的3-氨基异恶唑啉化合物I的药物组合物，其中W是CR1，N或N-氧化物；X是CR2，N或N-氧化物；Y是CR3，N或N-氧化物；Z是CR4，N或N-氧化物；W、X、Y和Z中的至少一个是N或N-氧化物；R9和R10如所定义。还描述了使用这些化合物治疗各种疾病，如癌症的方法。
• 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。
• NEW COMPOUNDS, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF
  申请人：ROTH Gerald Juergen

  公开号：US20120157425A1

  公开（公告）日：2012-06-21

  The invention relates to new piperidine derivatives of the formula I to their use as medicaments, to methods for their therapeutic use and to pharmaceutical compositions containing them.

  该发明涉及新的哌啶衍生物，其化学式I，用作药物，用于治疗的方法以及含有它们的药物组合物。
• A novel route to the 5,6-dihydro-4-H-thieno[3,2-b]pyrrol-5-one ring system involving an intermediate substituted-thiophene synthesis
  作者：Shuanghua Hu、Yazhong Huang、Michael A. Poss、Robert G. Gentles

  DOI：10.1002/jhet.5570420427

  日期：2005.5

  A novel route to electron-deficient thienopyrrolones is disclosed. The target heterocycles are concisely constructed by condensation of activated α- or β-halo-substituted acrylonitriles, or ortho-substituted halo, cyano heterocycles with mercaptopyruvate, followed by reduction and subsequent lactamization.

  公开了一种缺乏电子的噻吩并吡咯烷酮的新途径。通过使活化的α-或β-卤代取代的丙烯腈或邻位取代的卤素，氰基杂环与巯基丙酮酸酯缩合，然后还原并随后进行内酰胺化，简明地构建了目标杂环。
• New Pyridine Analogues III
  申请人：Antonsson Thomas

  公开号：US20080039437A1

  公开（公告）日：2008-02-14

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

  本发明涉及公式(I)的某些新吡啶类似物，以及制备这些化合物的方法，它们作为P2Y12抑制剂和抗血栓剂等的效用，它们在心血管疾病中作为药物的使用以及含有它们的制药组合物。