CAS: 873697-71-3; Methyl 4-(2-Fluoro-3-(3-(6-Methylpyridin-3-yl)Ureido)Benzyl)Piperazine-1-Carboxylate

• 英文名称Methyl 4-(2-Fluoro-3-(3-(6-Methylpyridin-3-yl)Ureido)Benzyl)Piperazine-1-Carboxylate
• 中文名称4-[[2-氟-3-[N'-(6-甲基吡啶-3-基)脲基]苯基]甲基]哌嗪-1-羧酸甲酯
• IUPAC名称methyl 4-(2-fluoro-3-(3-(6-methylpyridin-3-yl)ureido)benzyl)piperazine-1-carboxylate
• 其它别名Methyl 4-[[2-Luoro-3-[(6-Methylpyridin-3-yl)Carbamoylamino]Phenyl]Methyl]Piperazine-1-Carboxylate; Omecamtiv Mecarbil
• CAS编号873697-71-3
• MFCD编号:MFCD18633260
• EINECS号:850-774-6
• FDA UNII编号:2M19539ERK
• 分子式:C20H24FN5O3分子量:401.44
• 产品CID: 1880170
• 同类组份化合物CAS1628699-20-6 (2HCl H2O)873697-71-3(free base)
• 产品分类生物化工 → 抑制剂 → 跨膜转运体(Transmembrane Transporters)

• 相似结构搜索
• InChIKey: RFUBTTPMWSKEIW-UHFFFAOYSA-N
• InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)
• 计算化学: 氢键受体数6.0氢键供体数2.0可旋转键数5.0

物理性质

• 熔点180 °C
• 沸点456.8±45.0 °C at 760 mmHg
• 闪点230.1±28.7 °C
• 密度1.3±0.1 g/cm3
• PSA:90.29
• LogP:1.36
• 折射率1.639
• 蒸汽压0.0±1.1 mmHg at 25°C
• 溶解性DMSO (Slightly), Methanol (Slightly)
• 外观形态白色至类白色固体
• 储存条件-20°C 冷藏
• 产品应用该化合物用作治疗左心血管骨髓衰竭(第2阶段).

MSDS等安全信息

• GHS象形图
• GHS符号GHS08;
  注释: Health hazard
• 危险类别特定目标器官毒性-单次接触 类别1
  特定目标器官毒性-重复接触 类别1
• 警示词Danger(危险)
• 危险描述H370 |损害器官.
  H372 |长期或反复接触损害器官.
• 防范说明P260-P264-P270-P314-P501-P260-P264-P270-P307+P311-P321-P405-P501

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 Omecamtiv Mecarbil 主要起始原料 5-Isocyanato-2-Methyl-Pyridine And 4-(3-Amino-2-Fluoro-Benzyl)-Piperazine-1-Carboxylic Acid Methyl Ester
• 1628206-34-7 + 873697-70-2 = 873697-71-3
  反应条件:1.1 Reagents: Diisopropylethylamine Solvents: Acetonitrile,Tetrahydrofuran; 21 H,57 °C
  标题:Development Of A Factory Process For Omecamtiv Mecarbil,A Novel Cardiac Myosin Activator
  作者:Caille,Seb; Allgeier,Alan M.; Bernard,Charles; Correll,Tiffany L.; Cosbie,Andrew; Et Al
  参考文献:Organic Process Research & Development 日期:2019 卷标:23(8) 页码:1558-1567]
  
  732245-99-7 + 873697-70-2 = 873697-71-3
  反应条件:1.1 Solvents: Acetone; 4 Min,40 +/- 5 °C; 5 Min,40 °C -> Reflux; 250 Min,Reflux; 460 Min,Reflux -> 30 °C; 5 H,< 30 °C
  标题:Discovery Of Omecamtiv Mecarbil The First,Selective,Small Molecule Activator Of Cardiac Myosin
  作者:Morgan,Bradley P.; Muci,Alexander; Lu,Pu-Ping; Qian,Xiangping; Tochimoto,Todd; Et Al
  参考文献:Acs Medicinal Chemistry Letters 日期:2010 卷标:1(9) 页码:472-477]
  
  1309439-45-9 + 1309439-44-8 = 873697-71-3
  反应条件:1.1 Catalysts: Palladium Diacetate,Water,[3,6-Dimethoxy-2′,4′,6′-Tris(1-Methylethyl)[1,1′-Biphenyl]-2-Yl]Bis(1,1-Dimethyl... Solvents: Tetrahydrofuran; 4 Min,Rt -> 110 °C1.2 Reagents: Cesium Carbonate; 6 H,Rt -> 65 °C
  标题:Synthesis Of Unsymmetrical Diarylureas Via Pd-Catalyzed C-N Cross-Coupling Reactions
  作者:Breitler,Simon; Oldenhuis,Nathan J.; Fors,Brett P.; Buchwald,Stephen L.
  参考文献:Organic Letters 日期:2011 卷标:13(12) 页码:3262-3265]
  
  917-61-3 + 1309439-45-9 + 3430-14-6 = 873697-71-3
  反应条件:1.1 Catalysts: Tris(Dibenzylideneacetone)Dipalladium,[3,6-Dimethoxy-2′,4′,6′-Tris(1-Methylethyl)[1,1′-Biphenyl]-2-Yl]Bis(1,1-Dimethyl... Solvents: Toluene; 3 Min,120 °C1.2 Reagents: Phenol,Triethylamine; Rt -> 120 °C; 16 H,120 °C; 120 °C -> Rt1.3 Solvents: Toluene; 15 H,80 °C
  标题:Palladium-Catalyzed Cross-Coupling Of Aryl Chlorides And Triflates With Sodium Cyanate: A Practical Synthesis Of Unsymmetrical Ureas
  作者:Vinogradova,Ekaterina V.; Fors,Brett P.; Buchwald,Stephen L.
  参考文献:Journal Of The American Chemical Society 日期:2012 卷标:134(27) 页码:11132-11135

海关参考信息

• 2902300000-甲苯
  2912110000-甲醛
  2915110000-甲酸
  2921211000-乙二胺
• 💡 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

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• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
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