5-硝基-2-(2,2,2-三氟乙氧基)苯甲腈 | 84328-69-8

• 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: 5-硝基-2-(2,2,2-三氟乙氧基)苯甲腈
• 英文名称: 5-nitro-2-(2,2,2-trifluoroethoxy)benzonitrile
• CAS: 84328-69-8
• 化学式: C₉H₅F₃N₂O₃
• mdl: MFCD10000944
• 分子量: 246.146
• InChiKey: JXRATVBBBAMWJY-UHFFFAOYSA-N

物化性质

• 熔点：
  94-96 °C
• 沸点：
  326.8±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)：
  2.6
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  78.8
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  5-硝基-2-(2,2,2-三氟乙氧基)苯甲腈 在 铁粉 、 氯化铵 作用下， 以 乙醇 、 水 为溶剂， 反应 0.83h， 生成 5-氨基-2-(2,2,2-三氟乙氧基)苯甲腈
  参考文献：
  名称：

  AMIDE COMPOUNDS AND MEDICINAL USE THEREOF

  摘要：

  公开号：

  EP1176140B1
• 作为产物：
  描述：

  2-氯-5-硝基苯甲酰胺 在 sodium hydride 、 苯磺酰氯 作用下， 以 DMF (N,N-dimethyl-formamide) 、 甲苯 为溶剂， 反应 4.0h， 生成 5-硝基-2-(2,2,2-三氟乙氧基)苯甲腈
  参考文献：
  名称：

  AMIDE COMPOUNDS AND MEDICINAL USE THEREOF

  摘要：

  公开号：

  EP1176140B1

文献信息

• Amide compounds and medicinal use thereof
  申请人：Mitsubishi Pharma Corporation

  公开号：US07015218B1

  公开（公告）日：2006-03-21

  The present invention relates to a compound of the formula wherein R1 is substituted aryl, heteroaryl and the like, R2 and R3 are hydrogen, alkyl, halogen, hydroxyl group and the like, Q is N, CH and the like, W is hydrogen, alkyl, hydroxycarbonylalkyl and the like, X is halogen, cyano, nitro, amino and the like, X′ is hydrogen, halogen, cyano, nitro, and Y is alkyl, hydroxyl group, alkoxy, mercapto and the like and a salt thereof, and a medicine containing the said compound. The compound of the present invention shows a superior inhibitory effect on activated lymphocytes proliferation and is useful as an agent for the prophylaxis or treatment of various autoimmune diseases.

  本发明涉及一种化合物，其化学式为其中R1为取代芳基，杂环芳基等，R2和R3为氢，烷基，卤素，羟基等，Q为N，CH等，W为氢，烷基，羟基羧基烷基等，X为卤素，氰基，硝基，氨基等，X'为氢，卤素，氰基，硝基，Y为烷基，羟基，烷氧基，巯基等及其盐，以及包含所述化合物的药物。本发明的化合物显示出对活化淋巴细胞增殖的优越抑制作用，并可用作各种自身免疫性疾病的预防或治疗剂。
• Use of fluoroalkoxybenzylamino derivatives of nitrogen containing heterocycles as substance P receptor antagonists
  申请人：Pfizer Products Inc.

  公开号：EP1172106A2

  公开（公告）日：2002-01-16

  The present invention relates to methods of treating various CNS and other disorders by adminstering fluoroalkoxybenzylamino derivatives of nitrogen containing heterocyclic compounds, and specifically, by administering compounds of the formula    wherein Q, X1, X2 and X3 are as defined below, and their pharmaceutically acceptable salts.

  本发明涉及通过施用含氮杂环化合物的氟烷氧基苄基氨基衍生物来治疗各种中枢神经系统疾病和其他疾病的方法，特别是通过施用式中的化合物 其中 Q、X1、X2 和 X3 如下文所定义，以及它们的药学上可接受的盐类。
• Aromatic fluoroalkoxylation via direct aromatic nucleophilic substitution
  作者：John P. Idoux、John T. Gupton、Cynthia K. McCurry、A. Donald Crews、Cindy D. Jurss、Cesar Colon、Richard C. Rampi

  DOI：10.1021/jo00169a033

  日期：1983.10
• Anti-enteroviral activity of new MDL-860 analogues: Synthesis, in vitro/in vivo studies and QSAR analysis
  作者：Ivanka Nikolova、Ivaylo Slavchev、Martin Ravutsov、Miroslav Dangalov、Yana Nikolova、Irena Zagranyarska、Adelina Stoyanova、Nadya Nikolova、Lucia Mukova、Petar Grozdanov、Rosica Nikolova、Boris Shivachev、Victor E. Kuz'min、Liudmila N. Ognichenko、Angel S. Galabov、Georgi M. Dobrikov

  DOI：10.1016/j.bioorg.2019.02.020

  日期：2019.4

  A series of 60 nitrobenzonitrile analogues of the anti-viral agent MDL-860 were synthesized (50 of which are new) and evaluated for their activity against three types of enteroviruses (coxsackievirus B1, coxsackievirus B3 and poliovirus 1). Among them, six diaryl ethers (20e, 27e, 28e, 29e, 33e and 35e) demonstrated high in vitro activity (SI > 50) towards at least one of the tested viruses and very low cytotoxicity against human cells. Compound 27e possesses the broadest spectrum of activity towards all tested viruses in the same way as MDL-860 does. The most active derivatives (27e, 29e and 35e) against coxsackievirus B1 were tested in vivo in newborn mice experimentally infected with 20 MLD50, of coxsackievirus B1. Compound 29e showed promising in vivo activity (protection index 26% and 4 days lengthening of mean survival time). QSAR analysis of the sub-stituent effects on the in vitro cytotoxicity (CC50) and anti-viral activity of the nitrobenzonitrile derivatives was carried out and adequate QSAR models for the anti-viral activity of the compounds against poliovirus 1 and coxsackievirus B1 were constructed.
• Gupton, John T.; Idoux, John P.; Colon, Cesar, Synthetic Communications, 1982, vol. 12, # 9, p. 695 - 700
  作者：Gupton, John T.、Idoux, John P.、Colon, Cesar、Rampi, Rick

  DOI：——

  日期：——