CAS: 871038-72-1; Potassium 4-((4-Fluorobenzyl)Carbamoyl)-1-Methyl-2-(2-(5-Methyl-1,3,4-Oxadiazole-2-Carboxamido)Propan-2-yl)-6-Oxo-1,6-Dihydropyrimidin-5-Olate

• 英文名称Potassium 4-((4-Fluorobenzyl)Carbamoyl)-1-Methyl-2-(2-(5-Methyl-1,3,4-Oxadiazole-2-Carboxamido)Propan-2-yl)-6-Oxo-1,6-Dihydropyrimidin-5-Olate
• 中文名称雷特格韦钾盐
• IUPAC名称potassium 4-((4-fluorobenzyl)carbamoyl)-1-methyl-2-(2-(5-methyl-1,3,4-oxadiazole-2-carboxamido)propan-2-yl)-6-oxo-1,6-dihydropyrimidin-5-olate
• 其它别名Raltegravir Potassium [usan:Jan] ; Raltegravir Potassium [who-Dd] ; Potassium 4-((4-Fluorobenzyl)Carbamoyl)-1-Methyl-2-(1-Methyl-1-(((5-Methyl-1,3,4-Oxadiazol-2-yl)Carbonyl)Amino)Ethyl)-6-Oxo-1,6-Dihydropyrimidin-5-Olate ; Raltegravir Potassium Salt ; Pot
• CAS编号871038-72-1
• MFCD编号:MFCD12031642
• EINECS号:682-461-3
• FDA UNII编号:43Y000U234
• 分子式:C20H20FKN6O5
• 分子量:482.51
• 产品CID: 1876070
• 同类组份化合物CAS518048-05-0 (free)871038-72-1 (potassium)
• 产品分类原料药 → 人工合成抗感染类药 → 抗病毒类药

• 相似结构搜索
• InChIKey: IFUKBHBISRAZTF-UHFFFAOYSA-M
• IFUKBHBISRAZTF-UHFFFAOYSA-M…
• 计算化学: 氢键受体数9.0氢键供体数2.0可旋转键数6.0

物理性质

• 熔点155-157°C
• 沸点155-157 °C
• 密度1.46 g/ cm3
• PSA:155.07
• LogP:2.1315
• 溶解性DMSO (Slightly, Heated), Methanol (Slightly, Heated), Water (Slightly)
• 外观形态白色至浅米色固体
• 储存条件-20°C 冷藏
• 产品应用该化合物是一种可口服活动的拉特格拉维钾盐.

MSDS等安全信息

• GHS象形图
• GHS符号GHS08 & GHS07 & GHS05;
  注释: Health hazard & Exclamation mark & Corrosion
• 危险类别生殖毒性 类别2
  特定目标器官毒性 - 单次接触 类别3
  严重眼损伤 类别1
  严重眼刺激 类别2
  急性毒性 类别4(经口)
  皮肤腐蚀/刺激 类别2
• 警示词Danger(危险)
• 危险描述H361 |怀疑对生育能力或胎儿造成损害.
  H335 |可能引起呼吸道刺激.
  H318 |造成严重眼损伤.
  H319 |造成严重眼刺激.
  H302 |吞咽有害.
  H315 |造成皮肤刺激.
• 防范说明P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
• 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

合成工艺路线路线简述

• 518048-02-7 = 871038-72-1 [标题:Reaction Conditions
  标题:Preparation Of Benzyl 2-[4-(4-Fluorobenzylcarbamoyl)-5-Hydroxy-1- Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl]Propan-2-Yl]Carbamate
  作者:Anonymous
  参考文献:Ip.Com Journal 日期:2012 卷标:13]
  
  519028-33-2 = 871038-72-1 [标题:Reaction Conditions
  标题:Preparation Of Benzyl 2-[4-(4-Fluorobenzylcarbamoyl)-5-Hydroxy-1- Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl]Propan-2-Yl]Carbamate
  作者:Anonymous
  参考文献:Ip.Com Journal 日期:2012 卷标:13]
  
  4755-77-5 + 1068-57-1 = 871038-72-1
  反应条件:1.1 Reagents: Triethylamine Solvents: Dichloromethane; 30 °C -> 5 °C1.2 Solvents: Dichloromethane; 90 - 180 Min,0 - 5 °C; 5 °C -> 25 °C; 2 H,20 - 25 °C1.3 Reagents: P-Toluenesulfonic Acid,Triethylamine Solvents: Dichloromethane; 60 - 90 Min,20 - 25 °C; 60 - 70 Min,20 - 25 °C2.1 Reagents: Potassium Hydroxide Solvents: Methanol,Water; 60 - 90 Min,5 - 10 °C; 10 °C -> 25 °C; 1 H,20 - 25 °C3.1 -
  标题:Crystalline Forms Of N-(2-(4-(4-Fluorobenzylcarbamoyl)-5-Hydroxy-1-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)Propan-2-Yl)-5-Methyl-1,3,4-Oxadiazole-2-Carboxamide Intermediates
  作者:Anonymous
  参考文献:Ip.Com Journal 日期:2014 卷标:14 页码:1-6]
  
  = 871038-72-1
  反应条件:1.1 -1.2 Reagents: Potassium Hydroxide Solvents: Ethanol2.1 Reagents: Oxalyl Chloride Catalysts: Dimethylformamide Solvents: Acetonitrile3.1 Reagents: 4-Methylmorpholine Solvents: Acetonitrile3.2 Reagents: Potassium Hydroxide Solvents: Acetic Acid
  标题:Identification,Synthesis,And Strategy For Minimization Of Potential Impurities Observed In Raltegravir Potassium Drug Substance
  作者:Patil,Gulabrao D.; Et Al
  参考文献:Organic Process Research & Development 日期:2012 卷标:16(8) 页码:1422-1429]
  
  140-75-0 + 888504-27-6 = 871038-72-1
  反应条件:1.1 -2.1 Reagents: Triethylamine,4-(Dimethylamino)Pyridine2.2 Reagents: Glycolic Acid,Hydrogen Catalysts: Palladium Solvents: Methanol2.3 Reagents: Triethylamine3.1 Reagents: 4-Methylmorpholine Solvents: Acetonitrile3.2 Reagents: Potassium Hydroxide Solvents: Acetic Acid
  标题:Identification,Synthesis,And Strategy For Minimization Of Potential Impurities Observed In Raltegravir Potassium Drug Substance
  作者:Patil,Gulabrao D.; Et Al
  参考文献:Organic Process Research & Development 日期:2012 卷标:16(8) 页码:1422-1429]
  
  762-42-5 + 518047-98-8 = 871038-72-1
  反应条件:1.1 -2.1 Reagents: Magnesium Hydroxide Solvents: N-Methyl-2-Pyrrolidone,Water3.1 -4.1 Reagents: Triethylamine,4-(Dimethylamino)Pyridine4.2 Reagents: Glycolic Acid,Hydrogen Catalysts: Palladium Solvents: Methanol4.3 Reagents: Triethylamine5.1 Reagents: 4-Methylmorpholine Solvents: Acetonitrile5.2 Reagents: Potassium Hydroxide Solvents: Acetic Acid
  标题:Identification,Synthesis,And Strategy For Minimization Of Potential Impurities Observed In Raltegravir Potassium Drug Substance
  作者:Patil,Gulabrao D.; Et Al
  参考文献:Organic Process Research & Development 日期:2012 卷标:16(8) 页码:1422-1429]
  
  100134-82-5 = 871038-72-1
  反应条件:1.1 Reagents: Hydroxylamine Solvents: Isopropanol2.1 -3.1 Reagents: Magnesium Hydroxide Solvents: N-Methyl-2-Pyrrolidone,Water4.1 -5.1 Reagents: Triethylamine,4-(Dimethylamino)Pyridine5.2 Reagents: Glycolic Acid,Hydrogen Catalysts: Palladium Solvents: Methanol5.3 Reagents: Triethylamine6.1 Reagents: 4-Methylmorpholine Solvents: Acetonitrile6.2 Reagents: Potassium Hydroxide Solvents: Acetic Acid
  标题:Identification,Synthesis,And Strategy For Minimization Of Potential Impurities Observed In Raltegravir Potassium Drug Substance
  作者:Patil,Gulabrao D.; Et Al
  参考文献:Organic Process Research & Development 日期:2012 卷标:16(8) 页码:1422-1429]
  
  1172131-64-4 + 889131-28-6 = 871038-72-1
  反应条件:1.1 Reagents: 4-Methylmorpholine Solvents: Acetonitrile1.2 Reagents: Potassium Hydroxide Solvents: Acetic Acid
  标题:Identification,Synthesis,And Strategy For Minimization Of Potential Impurities Observed In Raltegravir Potassium Drug Substance
  作者:Patil,Gulabrao D.; Et Al
  参考文献:Organic Process Research & Development 日期:2012 卷标:16(8) 页码:1422-1429]
  
  888504-28-7 + 518048-02-7 = 871038-72-1 [标题:Reaction Conditions
  标题:Crystalline Forms Of N-(2-(4-(4-Fluorobenzylcarbamoyl)-5-Hydroxy-1-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)Propan-2-Yl)-5-Methyl-1,3,4-Oxadiazole-2-Carboxamide Intermediates
  作者:Anonymous
  参考文献:Ip.Com Journal 日期:2014 卷标:14 页码:1-6]
  
  518048-02-7 = 871038-72-1
  反应条件:1.1 Reagents: Triethylamine,4-(Dimethylamino)Pyridine1.2 Reagents: Glycolic Acid,Hydrogen Catalysts: Palladium Solvents: Methanol1.3 Reagents: Triethylamine2.1 Reagents: 4-Methylmorpholine Solvents: Acetonitrile2.2 Reagents: Potassium Hydroxide Solvents: Acetic Acid
  标题:Identification,Synthesis,And Strategy For Minimization Of Potential Impurities Observed In Raltegravir Potassium Drug Substance
  作者:Patil,Gulabrao D.; Et Al
  参考文献:Organic Process Research & Development 日期:2012 卷标:16(8) 页码:1422-1429]
  
  518048-06-1 = 871038-72-1
  反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Methanol,Water; 60 - 90 Min,5 - 10 °C; 10 °C -> 25 °C; 1 H,20 - 25 °C2.1 -
  标题:Crystalline Forms Of N-(2-(4-(4-Fluorobenzylcarbamoyl)-5-Hydroxy-1-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)Propan-2-Yl)-5-Methyl-1,3,4-Oxadiazole-2-Carboxamide Intermediates
  作者:Anonymous
  参考文献:Ip.Com Journal 日期:2014 卷标:14 页码:1-6]
  
  519028-33-2 = 871038-72-1
  反应条件:1.1 Reagents: Magnesium Hydroxide,Sulfoxonium,Trimethyl-,Iodide (1:1); 30 °C -> 95 °C; 95 °C -> 30 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; 20 - 30 °C; Ph 0.5 - 1.5,40 °C1.3 Reagents: Sodium Bisulfite Solvents: Water; 60 - 90 Min,35 - 40 °C; 4 - 6 H,25 - 30 °C2.1 -
  标题:Crystalline Forms Of N-(2-(4-(4-Fluorobenzylcarbamoyl)-5-Hydroxy-1-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)Propan-2-Yl)-5-Methyl-1,3,4-Oxadiazole-2-Carboxamide Intermediates
  作者:Anonymous
  参考文献:Ip.Com Journal 日期:2014 卷标:14 页码:1-6]
  
  888504-28-7 = 871038-72-1
  反应条件:1.1 Reagents: Oxalyl Chloride Catalysts: Dimethylformamide Solvents: Acetonitrile2.1 Reagents: 4-Methylmorpholine Solvents: Acetonitrile2.2 Reagents: Potassium Hydroxide Solvents: Acetic Acid
  标题:Identification,Synthesis,And Strategy For Minimization Of Potential Impurities Observed In Raltegravir Potassium Drug Substance
  作者:Patil,Gulabrao D.; Et Al
  参考文献:Organic Process Research & Development 日期:2012 卷标:16(8) 页码:1422-1429]
  
  519032-08-7 + 140-75-0 = 871038-72-1
  反应条件:1.1 Reagents: Triethylamine Solvents: Methanol; 30 Min,20 - 30 °C; 30 °C -> 60 °C; 15 - 20 Min,55 - 60 °C1.2 30 Min,55 - 60 °C; 60 - 70 °C1.3 Reagents: Acetic Acid; 30 Min,60 - 70 °C; 60 - 70 Min,60 - 70 °C; 30 - 90 Min,70 °C -> 30 °C; 30 - 40 Min,25 - 30 °C2.1 Reagents: Magnesium Hydroxide,Sulfoxonium,Trimethyl-,Iodide (1:1); 30 °C -> 95 °C; 95 °C -> 30 °C2.2 Reagents: Hydrochloric Acid Solvents: Water; 20 - 30 °C; Ph 0.5 - 1.5,40 °C2.3 Reagents: Sodium Bisulfite Solvents: Water; 60 - 90 Min,35 - 40 °C; 4 - 6 H,25 - 30 °C3.1 -
  标题:Crystalline Forms Of N-(2-(4-(4-Fluorobenzylcarbamoyl)-5-Hydroxy-1-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)Propan-2-Yl)-5-Methyl-1,3,4-Oxadiazole-2-Carboxamide Intermediates
  作者:Anonymous
  参考文献:Ip.Com Journal 日期:2014 卷标:14 页码:1-6]
  
  4076-36-2 + 4755-77-5 = 871038-72-1
  反应条件:1.1 Reagents: Triethylamine Solvents: Toluene2.1 -2.2 Reagents: Potassium Hydroxide Solvents: Ethanol3.1 Reagents: Oxalyl Chloride Catalysts: Dimethylformamide Solvents: Acetonitrile4.1 Reagents: 4-Methylmorpholine Solvents: Acetonitrile4.2 Reagents: Potassium Hydroxide Solvents: Acetic Acid
  标题:Identification,Synthesis,And Strategy For Minimization Of Potential Impurities Observed In Raltegravir Potassium Drug Substance
  作者:Patil,Gulabrao D.; Et Al
  参考文献:Organic Process Research & Development 日期:2012 卷标:16(8) 页码:1422-1429]
  
  519032-08-7 + 67-68-5 = 871038-72-1
  反应条件:1.1 Reagents: Magnesium Hydroxide Solvents: N-Methyl-2-Pyrrolidone,Water2.1 -3.1 Reagents: Triethylamine,4-(Dimethylamino)Pyridine3.2 Reagents: Glycolic Acid,Hydrogen Catalysts: Palladium Solvents: Methanol3.3 Reagents: Triethylamine4.1 Reagents: 4-Methylmorpholine Solvents: Acetonitrile4.2 Reagents: Potassium Hydroxide Solvents: Acetic Acid
  标题:Identification,Synthesis,And Strategy For Minimization Of Potential Impurities Observed In Raltegravir Potassium Drug Substance
  作者:Patil,Gulabrao D.; Et Al
  参考文献:Organic Process Research & Development 日期:2012 卷标:16(8) 页码:1422-1429

海关参考信息

• 2902300000-甲苯
  2912110000-甲醛
  2924199090-其他无环酰胺
  2921199090-其他无环单胺
• 💡 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