CAS: 90357-51-0; N-(4-Cyano-3-(Trifluoromethyl)Phenyl)-2-Methyloxirane-2-Carboxamide

• 英文名称N-(4-Cyano-3-(Trifluoromethyl)Phenyl)-2-Methyloxirane-2-Carboxamide
• 中文名称N-[4-氰基-3-(三氟甲基)苯基]甲基环氧丙烯酰胺
• IUPAC名称N-(4-cyano-3-(trifluoromethyl)phenyl)-2-methyloxirane-2-carboxamide
• 其它别名N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide
• CAS编号90357-51-0
• MFCD编号:MFCD08460201
• EINECS号:618-536-4
• FDA UNII编号:WL3C3KRW39
• 分子式:C12H9F3N2O2
• 分子量:270.21
• 产品CID: 1936298
• 产品分类化学试剂 → 有机试剂 → 芳烃

• 相似结构搜索
• InChIKey: UQUQTWDUTIAAAY-UHFFFAOYSA-N
• InChI=1/C12H9F3N2O2/c1-11(6-19-11)10(18)17-8-3-2-7(5-16)9(4-8)12(13,14)15/h2-4H,6H2,1H3,(H,17,18)…
• 计算化学: 氢键受体数6.0氢键供体数1.0可旋转键数2.0

物理性质

• 熔点153 °C
• 沸点436.4±45.0 °C at 760 mmHg
• 闪点217.7±28.7 °C
• 密度1.4±0.1 g/cm3
• pKa:12.08±0.70(预测)
• PSA:65.42
• LogP:2.45
• 折射率1.526
• 蒸汽压0.0±1.0 mmHg at 25°C
• 溶解性Chloroform (Slightly), Methanol (Slightly)
• 外观形态白色至类白色固体
• 储存条件在惰性气体(氮气或氩气)下 2-8°C
• 产品应用该化合物用于前列腺癌的口服非类固醇,抗苯丙胺药物.

MSDS等安全信息

• GHS象形图
• GHS符号GHS08 & GHS07;
  注释: Health hazard & Exclamation mark
• 危险类别致突变性 类别2
  急性毒性 类别4(吸入)
  急性毒性 类别4(经皮)
  急性毒性 类别4(经口)
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
  致癌性 类别2
  生殖毒性 类别1B
  皮肤致敏 类别1B
• 警示词Danger(危险)
• 危险描述H341 |怀疑导致遗传缺陷.
  H332 |吸入有害.
  H312 |皮肤接触有害.
  H302 |吞咽有害.
  H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
  H351 |怀疑致癌.
  H360 |可能损害生育能力或胎儿.
  H317 |可能引起皮肤过敏反应.
• 防范说明P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312
• 安全声明24/25

欧盟法规

上下游产品

合成工艺路线路线简述

• 合成目标产物 N-[4-Cyano-3-(Trifluoromethyl)Phenyl]Methacrylamide Epoxide 主要起始原料 N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-2-Methacrylamide
• 90357-53-2 = 90357-51-0
  反应条件:1.1 Reagents: Acetic Anhydride,Hydrogen Peroxide Solvents: Water; 40 - 50 °C1.2 Reagents: Sodium Molybdate (Na2Moo4); 0.5 H,50 - 55 °C1.3 < 55 °C; 6 H,50 - 55 °C; 55 °C -> Rt1.4 Reagents: Water
  标题:Improved Synthesis Of N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-2-Methyl-2-Oxranecarboxamide
  作者:Chai,Hong-Wei; Xi,Zhen-Hao; Jin,Jian; Zhang,Feng; Wang,Wei; Et Al
  参考文献:Jingxi Huagong Zhongjianti 日期:2014 卷标:44(5) 页码:43-45]
  
  90357-53-2 = 90357-51-0
  反应条件:1.1 Reagents: Hydrogen Peroxide Solvents: Formic Acid,Water; 2 H,40 °C
  标题:Synthesis And Biological Evaluation Of [18F]Bicalutamide,4-[76Br]Bromobicalutamide,And 4-[76Br]Bromo-Thiobicalutamide As Non-Steroidal Androgens For Prostate Cancer Imaging
  作者:Parent,Ephraim E.; Dence,Carmen S.; Jenks,Carl; Sharp,Terry L.; Welch,Michael J.; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2007 卷标:50(5) 页码:1028-1040]
  
  90357-53-2 = 90357-51-0
  反应条件:1.1 Reagents: Trifluoroacetic Anhydride,Hydrogen Peroxide Solvents: Dichloromethane,Water; Rt; 24 H,Rt
  标题:Synthesis,Biological Evaluation And X-Ray Analysis Of Bicalutamide Sulfoxide Analogs For The Potential Treatment Of Prostate Cancer
  作者:Kandil,Sahar B.; Kariuki,Benson M.; Mcguigan,Christopher; Westwell,Andrew D.
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2021 卷标:36]
  
  90357-53-2 = 90357-51-0
  反应条件:1.1 Reagents: Trifluoroacetic Anhydride,Hydrogen Peroxide Solvents: Dichloromethane,Water; Rt; 24 H,Rt
  标题:Rational Design And Synthesis Of Novel Anti-Prostate Cancer Agents Bearing A 3,5-Bis-Trifluoromethylphenyl Moiety
  作者:Ferla,Salvatore; Bassetto,Marcella; Pertusati,Fabrizio; Kandil,Sahar; Westwell,Andrew D.; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2016 卷标:26(15) 页码:3636-3640]
  
  90357-53-2 = 90357-51-0
  反应条件:1.1 Reagents: Hydrogen Peroxide Solvents: Dichloromethane; Rt1.2 Reagents: Trifluoroacetic Anhydride; 100 Min,Rt1.3 Solvents: Dichloromethane; Rt1.4 Reagents: Sodium Bicarbonate,Sodium Bisulfite,Sodium Chloride Solvents: Water; Rt
  标题:Nucleophilic Aromatic Substitution Of Methacrylamide Anion And Its Application To The Synthesis Of The Anticancer Drug Bicalutamide
  作者:Chen,Bang-Chi; Zhao,Rulin; Gove,Stacey; Wang,Bei; Sundeen,Joseph E.; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2003 卷标:68(26) 页码:10181-10182]
  
  90357-53-2 = 90357-51-0
  反应条件:1.1 Reagents: Trifluoroacetic Anhydride,Hydrogen Peroxide Solvents: Dichloromethane,Water; 2.5 H,Rt
  标题:Synthesis And Biological Activity Of Ferrocenyl Derivatives Of The Non-Steroidal Antiandrogens Flutamide And Bicalutamide
  作者:Payen,Olivier; Top,Siden; Vessieres,Anne; Brule,Emilie; Lauzier,Agnes; Et Al
  参考文献:Journal Of Organometallic Chemistry 日期:2011 卷标:696(5) 页码:1049-1056]
  
  90357-53-2 = 90357-51-0
  反应条件:1.1 Reagents: Trifluoromethanesulfonic Anhydride,Hydrogen Peroxide Solvents: Dichloromethane,Water; Rt; 24 H,Rt
  标题:A New Series Of Bicalutamide,Enzalutamide And Enobosarm Derivatives Carrying Pentafluorosulfanyl (Sf5) And Pentafluoroethyl (C2F5) Substituents: Improved Antiproliferative Agents Against Prostate Cancer
  作者:Pertusati,Fabrizio; Ferla,Salvatore; Bassetto,Marcella; Brancale,Andrea; Khandil,Sahar; Et Al
  参考文献:European Journal Of Medicinal Chemistry 日期:2019 卷标:180 页码:1-14]
  
  90357-53-2 = 90357-51-0
  反应条件:1.1 Reagents: Trifluoroacetic Acid,Hydrogen Peroxide Solvents: Dichloromethane,Water; Rt; 24 H,Rt
  标题:Design And Synthesis Of Novel Bicalutamide And Enzalutamide Derivatives As Antiproliferative Agents For The Treatment Of Prostate Cancer
  作者:Bassetto,Marcella; Ferla,Salvatore; Pertusati,Fabrizio; Kandil,Sahar; Westwell,Andrew D.; Et Al
  参考文献:European Journal Of Medicinal Chemistry 日期:2016 卷标:118 页码:230-243]
  
  90357-53-2 = 90357-51-0
  反应条件:1.1 Reagents: Trifluoroacetic Anhydride,Hydrogen Peroxide Solvents: Dichloromethane,Water; 2 H,Rt1.2 Reagents: Sodium Hydrosulfide
  标题:Antitumor Agents 290. Design,Synthesis,And Biological Evaluation Of New Lncap And Pc-3 Cytotoxic Curcumin Analogs Conjugated With Anti-Androgens
  作者:Shi,Qian; Wada,Koji; Ohkoshi,Emika; Lin,Li; Huang,Rong; Et Al
  参考文献:Bioorganic & Medicinal Chemistry 日期:2012 卷标:20(13) 页码:4020-4031

海关参考信息

• 2902300000-甲苯
  2905122000-异丙醇
  2905143000-叔丁醇
  2910100000-环氧乙烷
• 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
• 详情请参考：📖 海关编码查询和海关进出口税则

专利信息

其他信息查阅

• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
• ➥ Globally Harmonized System
• ➥ REACH监管