CAS: 2094559-58-5; 7-(4-(4-(Benzo[b]Thiophen-4-yl)Piperazin-1-yl)Butoxy)-1-(4-((2-Oxo-1,2-Dihydroquinolin-7-yl)Oxy)Butyl)Quinolin-2(1H)-One

• 英文名称7-(4-(4-(Benzo[b]Thiophen-4-yl)Piperazin-1-yl)Butoxy)-1-(4-((2-Oxo-1,2-Dihydroquinolin-7-yl)Oxy)Butyl)Quinolin-2(1H)-One
• 中文名称依匹哌唑杂质15
• IUPAC名称7-(4-(4-(benzo[b]thiophen-4-yl)piperazin-1-yl)butoxy)-1-(4-((2-oxo-1,2-dihydroquinolin-7-yl)oxy)butyl)quinolin-2(1H)-one
• 其它别名2(1H)-Quinolinone, 7-[4-(4-Benzo[b]Thien-4-Yl-1-Piperazinyl)Butoxy]-1-[4-[(1,2-Dihydro-2-Oxo-7-Quinolinyl)Oxy]Butyl]-; Brexpiprazole-Imj; Epipiprazole Impurity 15; 7-[4-[4-(Benzothiophen-4-yl)Piperazin-1-Yl]Butoxy]-1-[4-[(2-Oxo-1H-Quinolin-7-yl)Oxy]Butyl]Quinolin-2-One; 7-(4-(4-(Benzo[b]Thiophen-4-yl)Piperazin-1-yl)Butoxy)-1-(4-((2-Oxo-1,2-Dihydroquinolin-7-yl)Oxy)Butyl)Quinolin-2(1H)-One (Brexpiprazole Impurity）; Brexpiprazole Dimer Impurity J
• CAS编号2094559-58-5
• MFCD编号:MFCD30721924
• FDA UNII编号:V5QMT8Y9L5
• 分子式:C38H40N4O4S分子量:648.83
• 产品CID: 1072526

• 相似结构搜索
• InChIKey: ASMZGKYPXIZKIZ-UHFFFAOYSA-N
• InChI=1S/C38H40N4O4S/c43-37-14-10-28-8-12-30(26-33(28)39-37)45-24-4-2-18-42-35-27-31(13-9-29(35)11-15-38(42)44)46-23-3-1-17-40-19-21-41(22-20-40)34-6-5-7-36-32(34)16-25-4
• 计算化学: 氢键受体数7.0氢键供体数1.0可旋转键数13.0

物理性质

• 沸点866.8±65.0 °C at 760 mmHg
• 闪点478.0±34.3 °C
• 密度1.3±0.1 g/cm3
• pKa:11.22±0.70(预测)
• LogP:7.82
• 折射率1.645
• 蒸汽压0.0±3.3 mmHg at 25°C

MSDS等安全信息

上下游产品

合成工艺路线路线简述

• 913613-82-8 + 913614-18-3 = 2094559-58-5 + 2116542-21-1 + 913611-97-9
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Ethanol,Water; 15 H,Rt -> Reflux
  标题:Industry-Oriented Route Evaluation And Process Optimization For The Preparation Of Brexpiprazole
  作者:Chen,Weiming; Suo,Jin; Liu,Yongjian; Xie,Yuanchao; Wu,Mingjun; Et Al
  参考文献:Organic Process Research & Development 日期:2019 卷标:23(5) 页码:852-857

海关参考信息

• 2905121000-正丙醇
  2905130000-正丁醇
  2921211000-乙二胺
  2933310010-吡啶
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