CAS: 913611-97-9; Brexpiprazole

• 英文名称Brexpiprazole
• 中文名称依匹唑派
• IUPAC名称7-(4-(4-(1-benzothiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(1H)-one
• CAS编号913611-97-9
• MFCD编号:MFCD27987920
• EINECS号:811-628-7
• FDA UNII编号:2J3YBM1K8C
• 分子式:C25H27N3O2S
• 分子量:433.57
• 产品CID: 1949062
• 产品分类生物化工 → 生化试剂 → 激动剂抑制剂

• 相似结构搜索
• InChIKey: ZKIAIYBUSXZPLP-UHFFFAOYSA-N
• InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11…
• 计算化学: 氢键受体数5.0氢键供体数1.0可旋转键数7.0

物理性质

• 熔点179 - 181°C
• 沸点675.2±55.0 °C(预测)
• 密度1.245±0.06 g/cm3(预测)
• pKa:11.22±0.70(预测)
• PSA:77.07
• LogP:4.7
• 溶解性Dichloromethane (Slightly), Chloroform (Slightly), Methanol (Slightly)
• 外观形态白色至类白色固体
• 储存条件冰箱

MSDS等安全信息

• GHS象形图
• GHS符号GHS08 & GHS06;
  注释: Health hazard & Skull and crossbones
• 危险类别致癌性 类别2
  急性毒性 类别3(经口)
• 警示词Danger(危险)
• 危险描述H351 |怀疑致癌.
  H301 |吞咽会中毒.
• 防范说明P201-P202-P281-P308+P313-P405-P501-P260-P264-P270-P314-P501-P201-P260-P263-P264-P270-P308+P313-P273-P391-P501-P264-P270-P301+P312-P330-P501-P273-P391-P501

欧盟法规

上下游产品

合成工艺路线路线简述

• 913613-82-8 + 846038-18-4 = 913611-97-9
  反应条件:1.1 Reagents: Potassium Tert-Butoxide Catalysts: 2485733-05-7 Solvents: 1,4-Dioxane; 2 H,100 °C
  标题:Rigid Hindered N-Heterocyclic Carbene Palladium Precatalysts: Synthesis,Characterization And Catalytic Amination
  作者:Zhang,Fei-Yi; Lan,Xiao-Bing; Xu,Chang; Yao,Hua-Gang; Li,Tian; Et Al
  参考文献:Organic Chemistry Frontiers 日期:2019 卷标:6(18) 页码:3292-3299]
  
  913613-82-8 + 1677681-05-8 = 913611-97-9
  反应条件:1.1 Reagents: Sodium Carbonate Solvents: Dimethylacetamide,Water; 25 °C -> 40 °C; 1 H,40 °C1.2 Reagents: Sodium Iodide; 40 °C -> 78 °C; 7 H,78 °C1.3 Solvents: Water; 78 °C; 78 °C -> 60 °C; 4 H,60 °C
  标题:Synthesis Of 7-(4-(4-(Benzo[b]Thiophen-4-Yl)Piperazin-1-Yl)Butoxy)Quinolin-2(1H)One
  作者:Anonymous
  参考文献:Ip.Com Journal 日期:2017 卷标:17 页码:1-5]
  
  2400917-55-5 = 913611-97-9 [标题:Reaction Conditions
  标题:Creation Of A Ready-To-Use Brexpiprazole Suspension And The Inflammation-Mediated Pharmacokinetics By Intramuscular Administration
  作者:Wang,Junji; Liu,Junfeng; Ding,Jingwen; Li,Qin; Zhao,Yuan; Et Al
  参考文献:European Journal Of Pharmaceutics And Biopharmaceutics 日期:2023 卷标:189 页码:189-201]
  
  913613-82-8 + 913614-18-3 = 913611-97-9 + 2116542-21-1 + 2094559-58-5
  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]
  
  1849603-58-2 + 66490-33-3 = 913611-97-9
  反应条件:1.1 Reagents: Sodium Tert-Butoxide Catalysts: Stereoisomer Of [(4S,5S)-1,3-Bis[2,6-Bis(1-Methylethyl)Phenyl]-4,5-Diphenyl-2-Im... Solvents: 1,2-Dimethoxyethane; 16 H,Rt
  标题:A Bulky And Electron-Rich N-Heterocyclic Carbene Palladium Complex (Sipr)Ph2Pd(Cin)Cl: Highly Efficient And Versatile For Buchwald-Hartwig Amination Of (Hetero)Aryl Chlorides With (Hetero)Aryl Amines At Room Temperature
  作者:Ouyang,Jia-Sheng; Liu,Siqi; Pan,Bendu; Zhang,Yaqi; Liang,Hao; Et Al
  参考文献:Acs Catalysis 日期:2021 卷标:11(15) 页码:9252-9261]
  
  203395-59-9 + 1677681-05-8 = 913611-97-9
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Dimethylformamide; 30 Min,Rt1.2 Reagents: Potassium Iodide; 4 H,100 °C; 100 °C -> 0 °C1.3 Reagents: Water; 30 Min,0 °C
  标题:Delineating An Alternate Convergent Synthesis Of Brexpiprazole Using Commercial 6,7-Dihydrobenzo[b]Thiophen-4(5H)-One As Precursor To An Efficacious Buchwald-Hartwig Amination Step
  作者:Kumar,A. Sravanth; Kandanur,Sai Giridhar Sarma; Sen,Saikat; Oruganti,Srinivas
  参考文献:Journal Of Chemical Sciences (Berlin 日期:2018 卷标:130(6) 页码:1-10]
  
  913614-15-0 + 70500-72-0 = 913611-97-9
  反应条件:1.1 Reagents: Thionyl Chloride Solvents: Dichloromethane; 3.5 H,60 °C; 60 °C -> 0 °C; 2 H,0 °C1.2 Reagents: Potassium Carbonate Solvents: Acetonitrile; 5 H,95 °C
  标题:Coordination Assembly Enables Highly Selective Catalytic Hydroaminomethylation Of Olefins
  作者:Qian,Chun; Zheng,Qingshu; Chen,Jie; Tu,Bo; Tu,Tao
  参考文献:Green Chemistry 日期:2023 卷标:25(4) 页码:1368-1379]
  
  913613-82-8 + 913614-18-3 = 913611-97-9
  反应条件:1.1 Reagents: Potassium Carbonate,Potassium Iodide Solvents: Dimethylformamide; Rt -> 70 °C; 10 H,70 °C1.2 Solvents: Water
  标题:Identification,Synthesis,And Control Of Process-Related Impurities In The Antipsychotic Drug Substance Brexpiprazole
  作者:Tyagi,Rahul; Singh,Harnam; Singh,Jagat; Arora,Himanshu; Yelmeli,Vijayalaxmi; Et Al
  参考文献:Organic Process Research & Development 日期:2018 卷标:22(11) 页码:1471-1480]
  
  177419-02-2 + 846038-18-4 + 18414-58-9 = 913611-97-9
  反应条件:1.1 Reagents: Boron,Bis[[2,2′-(Imino-Kn)Bis[ethanolato-Ko]](2-)]Di-,(B-B) Catalysts: Tetrabutylammonium Iodide Solvents: Tetrahydrofuran,Water1.2 Catalysts: Dicarbonylrhodium Acetylacetonate,6-(Diphenylphosphino)-2(1H)-Pyridinone Solvents: Tetrahydrofuran; 16 H,30 °C1.3 Solvents: Chloroform-D; 1 H,Rt; Rt -> 0 °C1.4 Reagents: Acetic Acid,Sodium Cyanoborohydride Solvents: Methanol; Overnight,Rt1.5 Reagents: Sodium Carbonate Solvents: Dichloromethane,Water; Rt
  标题:Main Element Chemistry Enables Gas-Cylinder-Free Hydroformylations
  作者:Pedersen,Samuel K.; Gudmundsson,Haraldur G.; Nielsen,Dennis U.; Donslund,Bjarke S.; Hammershoej,Hans Christian D.; Et Al
  参考文献:Nature Catalysis 日期:2020 卷标:3(10) 页码:843-850

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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专利信息

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