CAS: 330942-05-7; N-(5-Chloropyridin-2-yl)-2-(4-(N,N-Dimethylcarbamimidoyl)Benzamido)-5-Methoxybenzamide

• 英文名称N-(5-Chloropyridin-2-yl)-2-(4-(N,N-Dimethylcarbamimidoyl)Benzamido)-5-Methoxybenzamide
• 中文名称贝曲西班
• IUPAC名称N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-methoxybenzamide
• CAS编号330942-05-7
• MFCD编号:MFCD16038040
• EINECS号:682-459-2
• FDA UNII编号:74RWP7W0J9
• 分子式:C23H22ClN5O3
• 分子量:451.91
• 产品CID: 1324450
• 同类组份化合物CAS936539-80-9 (maleate)330942-05-7 (free base)
• 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: XHOLNRLADUSQLD-UHFFFAOYSA-N
• InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27…
• 计算化学: 氢键受体数5.0氢键供体数3.0可旋转键数7.0

物理性质

• 熔点210-213°C
• 密度1.3±0.1 g/cm3
• pKa:11.00±0.70(预测)
• PSA:110.9
• LogP:2.93
• 折射率1.629
• 溶解性可溶于DMSO(少许),甲醇(少许)
• 外观形态light yellow solid
• 储存条件-20°C
• 产品应用该化合物是一种直接,选择性和口服有效的保理XA抑制剂,在膝盖外科手术后,在预防静脉血栓栓塞(VTE)和与审判性纤维化相关的中风预防方面可能应用它;目前,它处于第三阶段临床试验阶段,评估其在高风险患者中对VTE的功效;由于细胞化P450 3A4(CYP3A4).它缺乏新陈代谢,它显示出与其他有销路的血清蛋白质乙酸抑制剂相比,药物相互作用的风险降低.它的血清排泄途径特别有利于有肾损伤的血栓病人.临床研究表明,与抗逆转录酶素相比,它具有依赖剂量的抗血清效果和更好耐性,临床相关非主要出血症的比例较低.

MSDS等安全信息

• GHS象形图
• GHS符号GHS07 & GHS08;
  注释: Exclamation mark & Health hazard
• 危险类别急性毒性 类别4(经口)
  特定目标器官毒性-重复接触 类别2
• 警示词Warning(警告)
• 危险描述H302 |吞咽有害.
  H373 |长期或反复接触可能损害器官.
• 防范说明P260-P264-P270-P301+P312+P330-P314-P501-

欧盟法规

上下游产品

合成工艺路线路线简述

• 330942-05-7 + 110-16-7 = 330942-05-7 + 110-16-7
  反应条件:1.1 Solvents: Ethanol,Water; Rt -> 70 °C; 70 °C; 2 H,70 °C -> Reflux
  标题:Synthetic Process Of Betrixaban
  作者:Zhao,Hua; Chu,Qian-Qian; Wang,Hui; Shang,Zhen-Hua
  参考文献:Zhongguo Xinyao Zazhi 日期:2014 卷标:23(24) 页码:2902-2904]
  
  = 330942-05-7 + 110-16-7 [标题:Reaction Conditions
  标题:Improved Process For Preparation Of Betrixaban Maleate
  参考文献:India]
  
  = 330942-05-7 + 110-16-7 [标题:Reaction Conditions
  标题:Method For Preparing Betrixaban Maleate
  参考文献:China]
  
  = 330942-05-7 + 110-16-7 [标题:Reaction Conditions
  标题:Crystalline Forms Of A Factor Xa Inhibitor
  参考文献:World Intellectual Property Organization]
  
  = 330942-05-7 + 110-16-7 [标题:Reaction Conditions
  标题:Process For Preparation Of Betrixaban And Maleate Salt As Factor Xa Inhibitors
  参考文献:World Intellectual Property Organization]
  
  = 330942-05-7 + 110-16-7 [标题:Reaction Conditions
  标题:Pharmaceutical Salt And Polymorph Of Factor Xa Inhibitor
  参考文献:World Intellectual Property Organization]
  
  330942-01-3 + 110-16-7 = 330942-05-7 + 110-16-7
  反应条件:1.1 Reagents: Magnesate(1-),Dichloro(1-Methylethyl)-,Lithium (1:1) Solvents: Tetrahydrofuran; 2 H,0 - 10 °C; 1 - 2 H,0 - 10 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 1.5 - 2.5,0 - 30 °C; 1 H,Rt1.3 Reagents: Potassium Carbonate Solvents: Methanol,Dichloromethane,Water; 30 Min,Rt1.4 Solvents: Ethanol,Water; 1 H,Rt
  标题:Process For The Preparation Of Betrixaban And Its Salts
  参考文献:India]
  
  330942-05-7 + 110-16-7 = 330942-05-7 + 110-16-7
  反应条件:1.1 Solvents: Ethanol,Water; 2.5 H,Rt
  标题:Preparing Method And Application Of Betrixaban Intermediate
  参考文献:China]
  
  330942-05-7 + 110-16-7 = 330942-05-7 + 110-16-7
  反应条件:1.1 Solvents: Acetone; 30 Min,55 - 60 °C
  标题:Process For Preparing Amorphous Form Of Betrixaban Maleate Containing Solvent And Antisolvent
  参考文献:India]
  
  = 330942-05-7 + 110-16-7 [标题:Reaction Conditions
  标题:Process For The Preparation Of N-(5-Chloropyridin-2-Yl)-2[4-(N,N-Dimethylcarbamimidoyl)-Benzoylamino]-5-Methoxybenzamide And Its Pharmaceutically Acceptable Salts
  参考文献:India]
  
  = 330942-05-7 + 110-16-7 [标题:Reaction Conditions
  标题:A Process For Preparation Of Betrixaban Hydrochloride And Betrixaban Maleate Salt
  参考文献:India]
  
  = 330942-05-7 + 110-16-7 [标题:Reaction Conditions
  标题:Preparation Method Of Betrixaban Maleate
  参考文献:China]
  
  = 330942-05-7 + 110-16-7 [标题:Reaction Conditions
  标题:Methods Of Synthesizing Pharmaceutical Salts Of A Factor Xa Inhibitor
  参考文献:United States]
  
  = 330942-05-7 + 110-16-7 [标题:Reaction Conditions
  标题:Unit Dose Formulations And Methods Of Treating Thrombosis With An Oral Factor Xa Inhibitor,And In Vitro Assay For Antithrombotic Activity Prediction
  参考文献:World Intellectual Property Organization]
  
  = 330942-05-7 + 110-16-7 [标题:Reaction Conditions
  标题:Methods For Preparing Pharmaceutical Salts Of A Factor Xa Inhibitor
  参考文献:World Intellectual Property Organization

海关参考信息

• 2905110000-甲醇
  2912110000-甲醛
  2912210000-苯甲醛
  2933310010-吡啶
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