CAS: 90357-53-2; N-(4-Cyano-3-(Trifluoromethyl)Phenyl)Methacrylamide

• 英文名称N-(4-Cyano-3-(Trifluoromethyl)Phenyl)Methacrylamide
• 中文名称N-(4-氰基-3-三氟甲基苯基)甲基丙烯酰胺
• IUPAC名称N-(4-cyano-3-(trifluoromethyl)phenyl)methacrylamide
• 其它别名N-Methacryloyl-4-cyano-3-trifluoromethylaniline; N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-propenamide
• CAS编号90357-53-2
• MFCD编号:MFCD03411609
• EINECS号:427-880-2
• FDA UNII编号:AG285KB3SV
• 分子式:C12H9F3N2O
• 分子量:254.21
• 产品CID: 1936300
• 产品分类化学试剂 → 有机试剂 → 芳烃

• 相似结构搜索
• InChIKey: HHWDZLSGDDXUSM-UHFFFAOYSA-N
• InChI=1S/C12H9F3N2O/c1-7(2)11(18)17-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5H,1H2,2H3,(H,17,18)…
• 计算化学: 氢键受体数5.0氢键供体数1.0可旋转键数2.0

物理性质

• 熔点137-139 °C
• 沸点395.5±42.0 °C at 760 mmHg
• 闪点193.0±27.9 °C
• 密度1.3±0.1 g/cm3
• pKa:12.19±0.70(预测)
• PSA:52.89
• LogP:3.83
• 折射率1.501
• 蒸汽压0.0±0.9 mmHg at 25°C
• 溶解性Acetonitrile (Slightly), Chloroform (Slightly)
• 外观形态白色至类白色固体
• 储存条件2-8°C
• 产品应用该化合物用于准备和观察选择性和色素受体调节器活动.

MSDS等安全信息

• GHS象形图
• GHS符号GHS08 & GHS09;
  注释: Health hazard & Environment
• 危险类别急性毒性 类别4(经口)
  特定目标器官毒性 - 单次接触 类别3
  特定目标器官毒性-重复接触 类别2
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
  水生慢性毒性 类别2
• 警示词Warning(警告)
• 危险描述H302 |吞咽有害.
  H335 |可能引起呼吸道刺激.
  H373 |长期或反复接触可能损害器官.
  H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
  H411 |对水生生物有毒并具有长期持续影响.
• 防范说明P260-P264-P270-P271-P273-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P314-P391-P501
• 危险等级9
• UN编号3077
• 包装等级III
• 安全声明H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body

欧盟法规

上下游产品

合成工艺路线路线简述

• 654-70-6 + 920-46-7 = 90357-53-2
  反应条件:1.1 Solvents: Dimethylacetamide; 5 - 10 °C; 4 H,10 °C -> Rt; Rt -> 20 °C1.2 Reagents: Water; < 20 °C
  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]
  
  79-39-0 + 194853-86-6 = 90357-53-2
  反应条件:1.1 Solvents: Dimethylformamide; Rt; Rt -> -20 °C1.2 Reagents: Sodium Hydride; < 70 °C; 70 °C -> Rt; 4 H,Rt1.3 Reagents: Hydrochloric Acid Solvents: Hexane,Water; Overnight,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]
  
  654-70-6 + 920-46-7 = 90357-53-2
  反应条件:1.1 Solvents: Dimethylacetamide; 10 Min,Rt; 24 H,Rt
  标题:Discovery Of Deshydroxy Bicalutamide Derivatives As Androgen Receptor Antagonists
  作者:Kandil,Sahar; Lee,Kok Yung; Davies,Laurie; Rizzo,Sebastiano A.; Dart,D. Alwyn; Et Al
  参考文献:European Journal Of Medicinal Chemistry 日期:2019 卷标:167 页码:49-60]
  
  654-70-6 + 920-46-7 = 90357-53-2
  反应条件:1.1 Reagents: Triethylamine; 0.5 - 2 H,0 °C
  标题:Synthesis And Sar Of Novel Hydantoin Derivatives As Selective Androgen Receptor Modulators
  作者:Zhang,Xuqing; Allan,George F.; Sbriscia,Tifanie; Linton,Olivia; Lundeen,Scott G.; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2006 卷标:16(22) 页码:5763-5766]
  
  654-70-6 + 920-46-7 = 90357-53-2
  反应条件:1.1 Solvents: Dimethylformamide; Rt -> 5 °C; < 5 °C; 6 H,5 °C -> Rt1.2 Reagents: Water; Rt
  标题:Synthesis Bicalutamide Antiandrogen
  作者:Liu,Yaru; Feng,Xuesong; Meng,Fanhao; Liu,Junting
  参考文献:Zhongguo Yike Daxue Xuebao 日期:2005 卷标:34(6) 页码:518-519]
  
  654-70-6 = 90357-53-2
  反应条件:1.1 Reagents: Thionyl Chloride Solvents: Dimethylacetamide; 30 Min,0 °C1.2 Overnight,Rt1.3 Reagents: Sodium Bicarbonate Solvents: Water; Rt
  标题:Design,Synthesis,And In Vivo Sar Of A Novel Series Of Pyrazolines As Potent Selective Androgen Receptor Modulators
  作者:Zhang,Xuqing; Li,Xiaojie; Allan,George F.; Sbriscia,Tifanie; Linton,Olivia; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2007 卷标:50(16) 页码:3857-3869]
  
  654-70-6 + 920-46-7 = 90357-53-2
  反应条件:1.1 Solvents: Dimethylacetamide; 10 Min,Rt; 3 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]
  
  654-70-6 + 920-46-7 = 90357-53-2
  反应条件:1.1 Solvents: Dimethylacetamide; 10 Min,Rt; 3 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]
  
  654-70-6 + 920-46-7 = 90357-53-2
  反应条件:1.1 Solvents: Dimethylacetamide; 3 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]
  
  654-70-6 + 920-46-7 = 90357-53-2
  反应条件:1.1 Solvents: Dimethylacetamide; 10 Min,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]
  
  79-39-0 + 194853-86-6 = 90357-53-2
  反应条件:1.1 Solvents: Dimethylformamide; Rt -> -20 °C1.2 Reagents: Sodium Hydride; < 70 °C; 70 °C -> Rt; 4 H,Rt1.3 Reagents: Hydrochloric Acid Solvents: Hexane,Water; Overnight,Rt
  标题:Visible-Light-Mediated Regioselective Chlorosulfonylation Of Acrylamides
  作者:Zurro,Mercedes; Torres-Oya,Sergio; Otarola,Guillermo G.; Vaquero,Juan Jose; Merino,Estibaliz
  参考文献:Synthesis 日期:2023 卷标:55(11) 页码:1783-1791]
  
  654-70-6 + 920-46-7 = 90357-53-2
  反应条件:1.1 Reagents: Triethylamine Solvents: Dichloromethane
  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]
  
  654-70-6 + 920-46-7 = 90357-53-2
  反应条件:1.1 Reagents: Triethylamine Solvents: Dichloromethane; 0 °C; 4 - 12 H,Rt
  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

• 2901210000-乙烯
  2901220000-丙烯
  2902300000-甲苯
  2912110000-甲醛
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• ➥ 象形图和危险代码
• ➥ 防范代码详解
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