CAS: 951753-87-0; 5-Isothiocyanato-3-(Trifluoromethyl)Picolinonitrile

• 英文名称5-Isothiocyanato-3-(Trifluoromethyl)Picolinonitrile
• 中文名称3-三氟甲基-5-异硫氰基吡啶-2-甲腈
• IUPAC名称5-isothiocyanato-3-(trifluoromethyl)picolinonitrile
• 其它别名5-Isothiocyanato-3-(Trifluoromethyl)Pyridine-2-Carbonitrile; 5-Isothiocyanato-3-(Trifluoromethyl)Picolinonitrile; 5-Isothiocyanato-3-(Trifluoromethyl)-Picolinonitrile; 5-Isothiocyanato-3-(Trifluoromethyl)-2-Pyridinecarbonitrile
• CAS编号951753-87-0
• MFCD编号:MFCD18382742
• EINECS号:837-528-3
• FDA UNII编号:9SY95P8P87
• 分子式:C8H2F3N3S
• 分子量:229.19
• 产品CID: 2003982
• 产品分类有机原料→分子砌块→芳杂环类化合物→吡啶类化合物

• 相似结构搜索
• InChIKey: NQNLQGJLAVDALO-UHFFFAOYSA-N
• InChI=1S/C8H2F3N3S/c9-8(10,11)6-1-5(14-4-15)3-13-7(6)2-12/h1,3H…
• 计算化学: 氢键受体数7.0氢键供体数0.0可旋转键数1.0

相似化合物

物理性质

• 沸点367.7±42.0 °C(预测)
• 密度1.41±0.1 g/cm3(预测)
• pKa:-5.54±0.21(预测)
• LogP:3.2
• 外观形态淡黄色至棕色粉末
• 储存条件2-8°C, 氮气保护

MSDS等安全信息

• GHS象形图
• GHS符号GHS07 & GHS05;
  注释: Exclamation mark & Corrosion
• 危险类别急性毒性 类别4(经口)
  皮肤腐蚀 类别1B
  严重眼损伤 类别1
  皮肤致敏 类别1
• 警示词Danger(危险)
• 危险描述H302 |吞咽有害.
  H314 |造成严重皮肤灼伤和眼损伤.
  H318 |造成严重眼损伤.
  H317 |可能引起皮肤过敏反应.
• 防范说明P260-P264-P270-P280-P301+P330+P331-P302+P352-P304+P340-P330-P361-P363-P405-P501
• 危险等级6.1,8
• UN编号2928.0
• 包装等级Ⅱ

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 5-Isothiocyanato-3-(Trifluoromethyl)Picolinonitrile 主要起始原料 5-Amino-3-(Trifluoromethyl)Picolinonitrile And Thiophosgene
• 573762-62-6 = 951753-87-0
  反应条件:1.1 Solvents: Chloroform,Dimethylacetamide,Water; 0.5 H,Rt
  标题:Spirocyclic Thiohydantoin Antagonists Of F877L And Wild-Type Androgen Receptor For Castration-Resistant Prostate Cancer
  作者:Zhang,Zhuming; Connolly,Peter J.; Trabalon Escolar,Luis; Rocaboy,Christian; Pande,Vineet; Et Al
  参考文献:Acs Medicinal Chemistry Letters 日期:2021 卷标:12(8) 页码:1245-1252]
  
  573762-62-6 = 951753-87-0
  反应条件:1.1 Solvents: Chloroform,Dimethylacetamide,Water; Rt; 20 Min,Rt
  标题:Preparation Of Substituted Thiohydantoin Derivatives As Androgen Receptor Antagonists
  参考文献:World Intellectual Property Organization]
  
  573762-62-6 = 951753-87-0
  反应条件:1.1 Reagents: Imidazole Solvents: Water; 3 H,Rt
  标题:Androgen Receptor-Regulator Hydantoin Derivatives And Its Application
  参考文献:China]
  
  573762-62-6 = 951753-87-0
  反应条件:1.1 Solvents: Chloroform,Water; 12 H,Rt
  标题:Discovery Of Pyridine Tetrahydroisoquinoline Thiohydantoin Derivatives With Low Blood-Brain Barrier Penetration As The Androgen Receptor Antagonists
  作者:Xu,Xi; Du,Qianming; Meng,Ying; Li,Zhiyu; Wu,Hongxi; Et Al
  参考文献:European Journal Of Medicinal Chemistry 日期:2020 卷标:192]
  
  573762-62-6 = 951753-87-0
  反应条件:1.1 Solvents: Dichloromethane,Water; 16 H,Rt
  标题:Synthesis Of Hydantoin Androgen Receptor Antagonists And Study On Their Antagonistic Activity
  作者:Ma,Longjun; Zhou,Yan; Yang,Dehua; Wang,Ming-Wei; Lu,Wei; Et Al
  参考文献:Molecules 日期:2022 卷标:27(18)]
  
  2414251-78-6 + 280-57-9 = 951753-87-0
  反应条件:1.1 Solvents: Dichloromethane; 20 H,5 - 10 °C
  标题:Preparation Method Of 5-Isothiocyanato-3-Trifluoromethyl-2-Cyanopyridine
  参考文献:China]
  
  573762-62-6 = 951753-87-0
  反应条件:1.1 Solvents: Water; 4 H,Rt
  标题:Design,Synthesis And Biological Evaluation Of Novel Thiohydantoin Derivatives As Potent Androgen Receptor Antagonists For The Treatment Of Prostate Cancer
  作者:Wang,Ao; Wang,Yawan; Meng,Xin; Yang,Yushe
  参考文献:Bioorganic & Medicinal Chemistry 日期:2021 卷标:31]
  
  573762-62-6 = 951753-87-0
  反应条件:1.1 Solvents: Chloroform,Dimethylacetamide,Water; 0.5 H,Rt
  标题:Discovery Of Jnj-63576253: A Clinical Stage Androgen Receptor Antagonist For F877L Mutant And Wild-Type Castration-Resistant Prostate Cancer (Mcrpc)
  作者:Zhang,Zhuming; Connolly,Peter J.; Lim,Heng Keang; Pande,Vineet; Meerpoel,Lieven; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2021 卷标:64(2) 页码:909-924]
  
  573762-62-6 = 951753-87-0
  反应条件:1.1 Solvents: Acetonitrile; 10 °C -> 30 °C; 30 °C -> 10 °C1.2 Reagents: Sodium Bicarbonate Solvents: Water; Ph 6 - 7
  标题:Process For Preparing Apalutamide
  参考文献:United States]
  
  573762-62-6 = 951753-87-0
  反应条件:1.1 Solvents: Dichloromethane,Water; Rt; 16 H,Rt
  标题:Processes For The Preparation Of Apalutamide And Intermediates Thereof
  参考文献:United States]
  
  573762-62-6 = 951753-87-0
  反应条件:1.1 Solvents: Water; 2 H,25 °C
  标题:Synthesis Of Thiohydantoins
  参考文献:World Intellectual Property Organization]
  
  573762-62-6 = 951753-87-0
  反应条件:1.1 Solvents: Water; 2 H,Rt
  标题:Preparation Of Hydantoins As Androgen Receptor Modulators For The Treatment Of Prostate Cancer And Other Androgen Receptor-Associated Diseases.
  参考文献:World Intellectual Property Organization]
  
  573762-62-6 = 951753-87-0
  反应条件:1.1 Solvents: Acetone; Rt; 1 - 3 H,Rt
  标题:Preparation Of Thiodiazaspiro Compound And Its Intermediates
  参考文献:China]
  
  573762-62-6 = 951753-87-0
  反应条件:1.1 Solvents: Acetone; Rt; 1 - 3 H,Rt
  标题:Preparation Method Of Apalutamide And Its Intermediates
  参考文献:China]
  
  2422147-84-8 = 951753-87-0
  反应条件:1.1 Reagents: Sodium Bisulfate Solvents: Xylene; 6 H,Reflux
  标题:Pyridylthiourea Derivatives And Preparation Method And Application Thereof In Preparing Apalutamide
  参考文献:China]
  
  573762-62-6 + 1449521-05-4 = 951753-87-0
  反应条件:1.1 Reagents: Sulfur Solvents: Chloroform; Rt -> 60 °C
  标题:Preparation Of 5-Isothiocyanato-3-(Trifluoromethyl)-2-Pyridinecarbonitrile
  参考文献:China]
  
  573762-62-6 = 951753-87-0
  反应条件:1.1 Solvents: Toluene; 12 H,110 °C
  标题:Substituted 3-((3-Aminophenyl)Amino)Piperidine-2,6-Dione Compounds,Compositions Thereof,And Methods Of Treatment Therewith
  参考文献:World Intellectual Property Organization]
  
  573762-62-6 = 951753-87-0
  反应条件:1.1 Solvents: Water; Rt; 4 H,Rt
  标题:Preparation Of Aromatic Ring And Cyclic Lactide-Containing Thiohydantoin Compound And Its Application As Androgen Receptor Antagonists For The Treatment Of Prostate Cancer
  参考文献:China]
  
  573762-62-6 = 951753-87-0
  反应条件:1.1 Solvents: Methanol; Rt; 5 H,25 °C
  标题:Nitrogen Heterocycles As Androgen Receptor And Phosphodiesterase Dual Inhibitor
  参考文献:World Intellectual Property Organization

海关参考信息

• 2933310010-吡啶
  2903399090-其他无环烃卤化衍生物
  2926909090-其他腈基化合物
  2939800000-其他生物碱
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