CAS: 830346-48-0; 5-Bromo-1-(2-Fluoro-6-(Trifluoromethyl)Benzyl)-6-Methylpyrimidine-2,4(1H,3H)-Dione

• 英文名称5-Bromo-1-(2-Fluoro-6-(Trifluoromethyl)Benzyl)-6-Methylpyrimidine-2,4(1H,3H)-Dione
• 中文名称5-溴-1-{[2-氟-6-(三氟甲基)苯基]甲基}-6-甲基-1,2,3,4-四氢嘧啶-2,4-二酮
• IUPAC名称5-bromo-1-(2-fluoro-6-(trifluoromethyl)benzyl)-6-methylpyrimidine-2,4(1H,3H)-dione
• 其它别名5-溴-1-[2-氟-6-(三氟甲基)苄基]-6-甲基嘧啶-2,4(1H,3H)-二酮; Elagolix Impurity 19
• CAS编号830346-48-0
• MFCD编号:MFCD12546646
• EINECS号:811-750-0
• FDA UNII编号:K6ZVL4B7JA
• 分子式:C13H9BrF4N2O2
• 分子量:381.12
• 产品CID: 1819892
• 产品分类有机原料→分子砌块→芳杂环类化合物→嘧啶类化合物

• 相似结构搜索
• InChIKey: RDQPTRWUBKZZFJ-UHFFFAOYSA-N
• InChI=1S/C13H9BrF4N2O2/c1-6-10(14)11(21)19-12(22)20(6)5-7-8(13(16,17)18)3-2-4-9(7)15/h2-4H,5H2,1H3,(H,19,21,22)…
• 计算化学: 氢键受体数3.0氢键供体数1.0可旋转键数2.0

相似化合物

物理性质

• 熔点>230 °C
• 密度1.684±0.06 g/cm3(预测)
• pKa:7.83±0.40(预测)
• PSA:54.86
• LogP:2.81372
• 溶解性Chloroform (Slightly, Heated), DMSO (Slightly), Methanol (Slightly)
• 外观形态白色至类白色固体
• 储存条件密封, 常温干燥保存
• 产品应用该化合物用于治疗内分泌硬化的激素对抗者(GNRH).

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
• 警示词Warning(警告)
• 危险描述H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

欧盟法规

上下游产品

合成工艺路线路线简述

• 830346-47-9 = 830346-48-0
  反应条件:1.1 Reagents: Bromine Solvents: Acetic Acid; < 1 H,Rt; 2 H,Rt
  标题:Discovery Of Sodium R-(+)-4-{2-[5-(2-Fluoro-3-Methoxyphenyl)-3-(2-Fluoro-6-[trifluoromethyl]Benzyl)-4-Methyl-2,6-Dioxo-3,6-Dihydro-2H-Pyrimidin-1-Yl]-1-Phenylethylamino}Butyrate (Elagolix),A Potent And Orally Available Nonpeptide Antagonist Of The Human Gonadotropin-Releasing Hormone Receptor
  作者:Chen,Chen; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2008 卷标:51(23) 页码:7478-7485]
  
  830346-47-9 = 830346-48-0
  反应条件:1.1 Reagents: Bromine Solvents: Acetic Acid; 20 Min,Rt; 2 H,Rt
  标题:Elagolix Sodium Salt And Its Synthetic Intermediates: A Spectroscopic,Crystallographic,And Conformational Study
  作者:Ciceri,Samuele; Et Al
  参考文献:Molecules 日期:2023 卷标:28(9)]
  
  830346-46-8 + 1694-31-1 = 830346-48-0
  反应条件:1.1 Solvents: Toluene; Reflux1.2 Reagents: P-Toluenesulfonic Acid; Reflux2.1 Reagents: Bromine Solvents: Acetic Acid; 20 Min,Rt; 2 H,Rt
  标题:Elagolix Sodium Salt And Its Synthetic Intermediates: A Spectroscopic,Crystallographic,And Conformational Study
  作者:Ciceri,Samuele; Et Al
  参考文献:Molecules 日期:2023 卷标:28(9)]
  
  830346-46-8 = 830346-48-0
  反应条件:1.1 Reagents: Chlorotrimethylsilane,Sodium Iodide Solvents: Acetonitrile; 0 °C; 0 °C -> Rt; 20 H,Rt2.1 Reagents: Bromine Solvents: Acetic Acid; < 1 H,Rt; 2 H,Rt
  标题:Discovery Of Sodium R-(+)-4-{2-[5-(2-Fluoro-3-Methoxyphenyl)-3-(2-Fluoro-6-[trifluoromethyl]Benzyl)-4-Methyl-2,6-Dioxo-3,6-Dihydro-2H-Pyrimidin-1-Yl]-1-Phenylethylamino}Butyrate (Elagolix),A Potent And Orally Available Nonpeptide Antagonist Of The Human Gonadotropin-Releasing Hormone Receptor
  作者:Chen,Chen; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2008 卷标:51(23) 页码:7478-7485]
  
  239087-06-0 + 57-13-6 = 830346-48-0
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Water; Reflux2.1 Solvents: Toluene; Reflux2.2 Reagents: P-Toluenesulfonic Acid; Reflux3.1 Reagents: Bromine Solvents: Acetic Acid; 20 Min,Rt; 2 H,Rt
  标题:Elagolix Sodium Salt And Its Synthetic Intermediates: A Spectroscopic,Crystallographic,And Conformational Study
  作者:Ciceri,Samuele; Et Al
  参考文献:Molecules 日期:2023 卷标:28(9)]
  
  133116-83-3 = 830346-48-0
  反应条件:1.1 Reagents: (T-4)-Trihydro(Tetrahydrofuran)Boron Solvents: Tetrahydrofuran; 60 °C; Overnight,Reflux; Reflux -> Rt2.1 Reagents: Hydrochloric Acid Solvents: Water; 6 H,Reflux; Reflux -> 0 °C3.1 Reagents: Chlorotrimethylsilane,Sodium Iodide Solvents: Acetonitrile; 0 °C; 0 °C -> Rt; 20 H,Rt4.1 Reagents: Bromine Solvents: Acetic Acid; < 1 H,Rt; 2 H,Rt
  标题:Discovery Of Sodium R-(+)-4-{2-[5-(2-Fluoro-3-Methoxyphenyl)-3-(2-Fluoro-6-[trifluoromethyl]Benzyl)-4-Methyl-2,6-Dioxo-3,6-Dihydro-2H-Pyrimidin-1-Yl]-1-Phenylethylamino}Butyrate (Elagolix),A Potent And Orally Available Nonpeptide Antagonist Of The Human Gonadotropin-Releasing Hormone Receptor
  作者:Chen,Chen; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2008 卷标:51(23) 页码:7478-7485

海关参考信息

• 2902300000-甲苯
  2903399090-其他无环烃卤化衍生物
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