CAS: 211915-06-9; Ethyl 3-(2-(((4-(N-((Hexyloxy)Carbonyl)Carbamimidoyl)Phenyl)Amino)Methyl)-1-Methyl-N-(Pyridin-2-yl)-1H-Benzo[d]Imidazole-5-Carboxamido)Propanoate

• 英文名称Ethyl 3-(2-(((4-(N-((Hexyloxy)Carbonyl)Carbamimidoyl)Phenyl)Amino)Methyl)-1-Methyl-N-(Pyridin-2-yl)-1H-Benzo[d]Imidazole-5-Carboxamido)Propanoate
• 中文名称达比加群酯
• IUPAC名称ethyl 3-(2-(((4-(N-((hexyloxy)carbonyl)carbamimidoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
• 其它别名Dabigatran etexilate; N-[2-[4-[N-(Hexyloxycarbonyl)amidino]phenylaminomethyl]-1-methyl-1H-benzimidazol-5-ylcarbonyl]-N-(2-pyridyl)-beta-alanine ethyl ester
• CAS编号211915-06-9
• MFCD编号:MFCD16038312
• EINECS号:606-722-8
• FDA UNII编号:2E18WX195X
• 分子式:C34H41N7O5
• 分子量:627.73
• 产品CID: 1094624
• 同类组份化合物CAS872728-81-9 (etexilate mesylate)211915-06-9 (etexilate)211914-51-1 (Dabigatran)429658-95-7 (ethyl ester)
• 产品分类原料药 → 血液系统用药 → 抗凝血药及抗血小板药

• 相似结构搜索
• InChIKey: KSGXQBZTULBEEQ-UHFFFAOYSA-N
• InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5…
• 计算化学: 氢键受体数8.0氢键供体数2.0可旋转键数17.0

物理性质

• 熔点128-129°
• 沸点827.9±75.0 °C at 760 mmHg
• 闪点454.5±37.1 °C
• 密度1.2±0.1 g/cm3
• pKa:9.88±0.46(预测)
• PSA:154.03
• LogP:5.13
• 折射率1.615
• 蒸汽压0.0±3.0 mmHg at 25°C
• 溶解性DMSO (Slightly), Methanol (Slightly)
• 外观形态白色至淡黄色固体
• 储存条件密封干燥,冷冻保存, 低于 -20°C
• 产品应用该化合物用作防止非VALULAL 一种性纤维化病人的中风和系统性血栓;在选择性完全更换臀部或膝盖手术后预防深血管血栓(DVT)和肺栓塞(PE),治疗和预防急性和慢性血栓性疾病;口服后,它转化为其活性形式,DABIGOTRAN,它通过抑制自由的和凝固的血栓,产生强大,具体,可逆和可预测的抗凝固作用,从而阻止凝固性连锁的最后一步--将纤维素转化成纤维素,防止三叶管形成.

MSDS等安全信息

• 危险类别特定目标器官毒性 - 单次接触 类别3
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2A
• 警示词Warning
• 危险描述H335 |可能引起呼吸道刺激.
  H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
• 防范说明P261-P305+P351+P338-
• 危险品标志Xi
• 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

• 合成目标产物 Dabigatran Etexilate 主要起始原料 N-[[2-[[[4-(Aminoiminomethyl)Phenyl]Amino]Methyl]-1-Methyl-1H-Benzimidazol-5-Yl]Arbonyl]-N-2-Pyridinyl-Beta-Alanine Ethyl Ester 4-Methylbenzenesulfonate And Hexyl Chloroformate
• 916327-75-8 + 75-75-2 = 211915-06-9 + 75-75-2
  反应条件:1.1 Solvents: 2-Methyltetrahydrofuran; 60 Min,25 °C; 1 H,25 °C
  标题:Process For The Preparation Of Ethyl 3-{[(2-{[(4-{n'-[(Hexyloxy)Carbonyl]Carbamimidoyl}Phenyl)Amino]Methyl}-1-Methyl-1H-Benzimidazol-5-Yl)Carbonyl](2-Pyridinyl)Amino}Propanoate Mesylate
  作者:Anonymous
  参考文献:Ip.Com Journal 日期:2011 卷标:11]
  
  916327-75-8 + 75-75-2 = 211915-06-9 + 75-75-2
  反应条件:1.1 Solvents: 1-Butanol; Rt -> 50 °C; 1.5 H,50 °C; 2.5 H,50 °C -> 20 °C; 30 Min,20 °C
  标题:Process For The Preparation Of Ethyl 3-[[(2-[[(4-[n'-[(Hexyloxy)Carbonyl]Carbamimidoyl]Phenyl)Amino]Methyl]-1-Methyl-1H-Benzimidazol-5-Yl)Carbonyl](2-Pyridinyl)Amino]Propanoate Mesylate
  作者:Anonymous
  参考文献:Ip.Com Journal 日期:2012 卷标:12]
  
  211915-06-9 + 75-75-2 = 211915-06-9 + 75-75-2
  反应条件:1.1 Solvents: Acetone,Ethyl Acetate; Rt; 2 H,Rt
  标题:An Improved Process For The Preparation Of Dabigatran Etexilate Mesylate And Synthesis Of Its Impurities
  作者:Devarasetty,Sitaramaiah; Et Al
  参考文献:Pharma Chemica 日期:2018 卷标:10(4) 页码:127-148]
  
  211915-06-9 = 211915-06-9 + 75-75-2
  反应条件:1.1 Reagents: Methanesulfonic Acid Solvents: Acetone; Rt; 1 H,Rt
  标题:Synthesis Of Dabigatran Etexilate Mesylate
  作者:Cheng,Qingfang; Et Al
  参考文献:Zhongguo Xinyao Zazhi 日期:2012 卷标:21(1) 页码:88-91]
  
  1015167-27-7 + 1449760-91-1 + 75-75-2 + 6092-54-2 = 211915-06-9 + 75-75-2
  反应条件:1.1 Solvents: Acetone; Rt -> 5 °C1.2 5 °C -> Rt; 1 H,Rt; Cooled; 35 - 40 °C1.3 Solvents: Acetone; 20 Min,35 - 40 °C
  标题:Preparation Of Solid Forms Of Dabigatran Etexilate And Dabigatran Etexilate Mesylate
  作者:Anonymous
  参考文献:Ip.Com Journal 日期:2012 卷标:12]
  
  104-15-4 + 429658-95-7 + 75-75-2 + 6092-54-2 = 211915-06-9 + 75-75-2 [标题:Reaction Conditions
  标题:Identification,Synthesis,And Strategy For The Reduction Of Potential Impurities Observed In Dabigatran Etexilate Mesylate Processes
  作者:Zheng,Yong-Yong; Et Al
  参考文献:Organic Process Research & Development 日期:2014 卷标:18(6) 页码:744-750]
  
  104-15-4 + 211915-84-3 = 211915-06-9 + 75-75-2
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Ethanol1.2 Reagents: Ammonium Hydroxide Solvents: Water2.1 -2.2 -
  标题:Identification,Synthesis,And Strategy For The Reduction Of Potential Impurities Observed In Dabigatran Etexilate Mesylate Processes
  作者:Zheng,Yong-Yong; Et Al
  参考文献:Organic Process Research & Development 日期:2014 卷标:18(6) 页码:744-750]
  
  429658-95-7 + 530-62-1 + 111-27-3 = 211915-06-9 + 75-75-2
  反应条件:1.1 Solvents: Dichloromethane; 45 - 60 Min,20 - 25 °C; 2 - 3 H,20 - 25 °C1.2 Reagents: Potassium Carbonate Solvents: Acetonitrile,Water; 10 - 15 Min,30 - 35 °C; 1 - 2 H,35 °C -> 45 °C2.1 Solvents: Ethanol,Ethyl Acetate; 3 - 4 H,25 - 30 °C
  标题:An Improved Process For Preparation Of Dabigatran Etexilate Mesylate
  作者:Sharif,S. D. Khasim; Et Al
  参考文献:Asian Journal Of Chemistry 日期:2017 卷标:29(6) 页码:1253-1257

海关参考信息

• 2905121000-正丙醇
  2905130000-正丁醇
  2909110000-乙醚
  2912110000-甲醛
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• 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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• ➥ 防范代码详解
• ➥ 危险代码说明
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