CAS: 81147-92-4; Esmolol

• ⚠️《2026年兴奋剂目录》
• 英文名称Esmolol
• 中文名称艾司洛尔
• IUPAC名称Benzenepropanoic acid, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-, methyl ester
• 其它别名Methyl 3-[4-(2-hydroxy-3-propan-2-ylamino-propoxy)phenyl]propanoate; Methyl 4-[2-hydoxy-3[(1-methylethyl)amino]-propoxy]benzenepropanoate; 4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]benzenepropanoic acid methyl ester
• CAS编号81147-92-4
• MFCD编号:MFCD00864566
• 分子式:C16H25NO4
• 分子量:295.37
• 产品CID: 1805688
• 同类组份化合物CAS81147-92-4 (free base)81161-17-3 (HCl)
• 产品分类原料药 → 循环系统用药 → 抗心律失常药

• 相似结构搜索
• InChIKey: AQNDDEOPVVGCPG-UHFFFAOYNA-N
• InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3…
• 计算化学: 氢键受体数5.0氢键供体数2.0可旋转键数10.0

物理性质

• 熔点48-50 °C
• 沸点430.2±40.0 °C at 760 mmHg
• 闪点214.0±27.3 °C
• 密度1.1±0.1 g/cm3
• pKa:13.88±0.20(预测)
• PSA:67.79
• LogP:1.91
• 折射率1.512
• 蒸汽压0.0±1.1 mmHg at 25°C
• 溶解性DMSO: 59 mg/mL (199.75 Mm);Ethanol: 59 mg/mL (199.75 Mm)
• 外观形态固体-粉末
• 储存条件储存在 -20°C

MSDS等安全信息

上下游产品

合成工艺路线路线简述

• 合成目标产物 Esmolol 主要起始原料 4-Bromophenol
• 81147-94-6 + 75-31-0 = 81147-92-4
  反应条件:1.1 Solvents: Methanol; 8 H,Reflux
  标题:Pd(Ii)-Catalyzed Intermolecular Arylation Of Unactivated C(Sp3)-H Bonds With Aryl Bromides Enabled By 8-Aminoquinoline Auxiliary
  作者:Wei,Yu; Et Al
  参考文献:Organic Letters 日期:2014 卷标:16(8) 页码:2248-2251]
  
  75-31-0 + 112805-66-0 = 81147-92-4
  反应条件:1.1 Solvents: Methanol; 24 H,Reflux
  标题:Green Chemo-Enzymatic Protocols For The Synthesis Of Enantiopure β-Blockers (S)-Esmolol And (S)-Penbutolol
  作者:Trooeyen,Susanne Hansen; Et Al
  参考文献:Catalysts 日期:2022 卷标:12(9)]
  
  1150561-77-5 = 81147-92-4
  反应条件:1.1 Reagents: Morpholine Catalysts: Iridium(1+),[4,4′-Bis(1,1-Dimethylethyl)-2,2′-Bipyridine-Kn1,Kn1′]Bis[3,5-Diflu... Solvents: Dimethylformamide; Rt1.2 Reagents: Dichloro[1,2-Di(Methoxy-Ko)Ethane]Nickel,4,4′-Bis(1,1-Dimethylethyl)-2,2′-Bipyridine Solvents: Dimethylformamide; 30 S; 100 °C1.3 2 H
  标题:Art - An Amino Radical Transfer Strategy For C(Sp2)-C(Sp3) Coupling Reactions,Enabled By Dual Photo/nickel Catalysis
  作者:Speckmeier,Elisabeth; Et Al
  参考文献:Journal Of The American Chemical Society 日期:2022 卷标:144(22) 页码:9997-10005]
  
  75-31-0 + 2212-06-8 = 81147-92-4
  反应条件:1.1 Solvents: Methanol; Overnight,Rt2.1 Reagents: Morpholine Catalysts: Iridium(1+),[4,4′-Bis(1,1-Dimethylethyl)-2,2′-Bipyridine-Kn1,Kn1′]Bis[3,5-Diflu... Solvents: Dimethylformamide; Rt2.2 Reagents: Dichloro[1,2-Di(Methoxy-Ko)Ethane]Nickel,4,4′-Bis(1,1-Dimethylethyl)-2,2′-Bipyridine Solvents: Dimethylformamide; 30 S; 100 °C2.3 2 H
  标题:Art - An Amino Radical Transfer Strategy For C(Sp2)-C(Sp3) Coupling Reactions,Enabled By Dual Photo/nickel Catalysis
  作者:Speckmeier,Elisabeth; Et Al
  参考文献:Journal Of The American Chemical Society 日期:2022 卷标:144(22) 页码:9997-10005]
  
  81147-94-6 = 81147-92-4
  反应条件:1.1 Reagents: Acetic Acid,Lithium Chloride Solvents: Acetonitrile; 47 H,Rt1.2 Reagents: Sodium Carbonate Solvents: Water2.1 Solvents: Methanol; 24 H,Reflux
  标题:Green Chemo-Enzymatic Protocols For The Synthesis Of Enantiopure β-Blockers (S)-Esmolol And (S)-Penbutolol
  作者:Trooeyen,Susanne Hansen; Et Al
  参考文献:Catalysts 日期:2022 卷标:12(9)]
  
  = 81147-92-4
  反应条件:1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran,Hexane; 1.5 H,-78 °C; -78 °C1.2 Reagents: Isopropoxy 4,4,5,5-Tetramethyl-1,3,2-Dioxaborolane; 1.5 H1.3 Reagents: Hydrochloric Acid Solvents: 1,4-Dioxane; 1 H,Rt1.4 Reagents: Potassium Peroxymonosulfate Sulfate (2Khso5.Khso4.K2So4) Solvents: Acetone,Water; 12 H,50 °C2.1 Reagents: Hydrogen Bromide Solvents: Water; Overnight,138 °C2.2 Reagents: Sulfuric Acid Solvents: Methanol; 1 H,Reflux3.1 Reagents: Potassium Carbonate Solvents: Acetone; 5 H,Rt3.2 30 H,65 °C4.1 Solvents: Methanol; 12 H,Reflux
  标题:Synthesis Of Carboxylic Acids,Esters,And Amides From 1,1-Dibromoalkenes Via Oxidation Of Alkynyl Boronate Intermediates
  作者:Tao,Lei; Et Al
  参考文献:Chemistryselect 日期:2021 卷标:6(33) 页码:8532-8536]
  
  5703-26-4 = 81147-92-4
  反应条件:1.1 Reagents: Triphenylphosphine Solvents: Dichloromethane; 10 Min,0 °C1.2 Solvents: Dichloromethane; 2 H,Rt1.3 Reagents: Ethyl Acetate2.1 Reagents: Butyllithium Solvents: Tetrahydrofuran,Hexane; 1.5 H,-78 °C; -78 °C2.2 Reagents: Isopropoxy 4,4,5,5-Tetramethyl-1,3,2-Dioxaborolane; 1.5 H2.3 Reagents: Hydrochloric Acid Solvents: 1,4-Dioxane; 1 H,Rt2.4 Reagents: Potassium Peroxymonosulfate Sulfate (2Khso5.Khso4.K2So4) Solvents: Acetone,Water; 12 H,50 °C3.1 Reagents: Hydrogen Bromide Solvents: Water; Overnight,138 °C3.2 Reagents: Sulfuric Acid Solvents: Methanol; 1 H,Reflux4.1 Reagents: Potassium Carbonate Solvents: Acetone; 5 H,Rt4.2 30 H,65 °C5.1 Solvents: Methanol; 12 H,Reflux
  标题:Synthesis Of Carboxylic Acids,Esters,And Amides From 1,1-Dibromoalkenes Via Oxidation Of Alkynyl Boronate Intermediates
  作者:Tao,Lei; Et Al
  参考文献:Chemistryselect 日期:2021 卷标:6(33) 页码:8532-8536]
  
  75-31-0 + 5597-50-2 = 81147-92-4
  反应条件:1.1 Reagents: Sodium Hydride Solvents: Tetrahydrofuran; 2 H,Rt1.2 Overnight,Rt1.3 Reagents: Triethylamine Solvents: Methanol; Overnight,Reflux
  标题:Transformation Of Corn Lignin Into Sun Cream Ingredients
  作者:Yang See,Jie; Et Al
  参考文献:Chemsuschem 日期:2021 卷标:14(6) 页码:1586-1594]
  
  75-31-0 = 81147-92-4
  反应条件:1.1 Reagents: Triethylamine Solvents: Methanol; Overnight,Reflux
  标题:Transformation Of Corn Lignin Into Sun Cream Ingredients
  作者:Yang See,Jie; Et Al
  参考文献:Chemsuschem 日期:2021 卷标:14(6) 页码:1586-1594]
  
  5597-50-2 = 81147-92-4
  反应条件:1.1 Reagents: Sodium Hydride Solvents: Tetrahydrofuran; 2 H,Rt1.2 Overnight,Rt2.1 Reagents: Triethylamine Solvents: Methanol; Overnight,Reflux
  标题:Transformation Of Corn Lignin Into Sun Cream Ingredients
  作者:Yang See,Jie; Et Al
  参考文献:Chemsuschem 日期:2021 卷标:14(6) 页码:1586-1594]
  
  = 81147-92-4
  反应条件:1.1 Catalysts: Sulfuric Acid; 10 H,Reflux2.1 Reagents: Potassium Carbonate Solvents: Acetone; 5 H,Rt2.2 Rt; Rt -> Reflux; 20 H,Reflux3.1 Solvents: Methanol; 8 H,Reflux
  标题:Pd(Ii)-Catalyzed Intermolecular Arylation Of Unactivated C(Sp3)-H Bonds With Aryl Bromides Enabled By 8-Aminoquinoline Auxiliary
  作者:Wei,Yu; Et Al
  参考文献:Organic Letters 日期:2014 卷标:16(8) 页码:2248-2251]
  
  1929-29-9 = 81147-92-4
  反应条件:1.1 Reagents: Hydrogen Bromide Solvents: Water; Overnight,138 °C1.2 Reagents: Sulfuric Acid Solvents: Methanol; 1 H,Reflux2.1 Reagents: Potassium Carbonate Solvents: Acetone; 5 H,Rt2.2 30 H,65 °C3.1 Solvents: Methanol; 12 H,Reflux
  标题:Synthesis Of Carboxylic Acids,Esters,And Amides From 1,1-Dibromoalkenes Via Oxidation Of Alkynyl Boronate Intermediates
  作者:Tao,Lei; Et Al
  参考文献:Chemistryselect 日期:2021 卷标:6(33) 页码:8532-8536]
  
  33757-46-9 = 81147-92-4
  反应条件:1.1 Reagents: Potassium Carbonate Catalysts: Pivalic Acid,Palladium Trifluoroacetate Solvents: 2-Methyl-2-Butanol; 36 H,120 °C2.1 Catalysts: Sulfuric Acid; 10 H,Reflux3.1 Reagents: Potassium Carbonate Solvents: Acetone; 5 H,Rt3.2 Rt; Rt -> Reflux; 20 H,Reflux4.1 Solvents: Methanol; 8 H,Reflux
  标题:Pd(Ii)-Catalyzed Intermolecular Arylation Of Unactivated C(Sp3)-H Bonds With Aryl Bromides Enabled By 8-Aminoquinoline Auxiliary
  作者:Wei,Yu; Et Al
  参考文献:Organic Letters 日期:2014 卷标:16(8) 页码:2248-2251]
  
  1929-29-9 = 81147-92-4
  反应条件:1.1 Reagents: Hydrogen Bromide2.1 Catalysts: Sulfuric Acid3.1 Catalysts: Potassium Carbonate Solvents: Acetone4.1 Solvents: Methanol
  标题:Synthetic Studies On Esmolol,An Ultra-Short-Acting β-Adrenergic Receptor Blocking Agent
  作者:Jiang,Ronghai; Et Al
  参考文献:Zhongguo Yaowu Huaxue Zazhi 日期:1993 卷标:3(3) 页码:203-6]
  
  830-09-1 = 81147-92-4
  反应条件:1.1 Reagents: Trisodium Phosphate Catalysts: Palladium2.1 Reagents: Hydrogen Bromide3.1 Catalysts: Sulfuric Acid4.1 Catalysts: Potassium Carbonate Solvents: Acetone5.1 Solvents: Methanol
  标题:Synthetic Studies On Esmolol,An Ultra-Short-Acting β-Adrenergic Receptor Blocking Agent
  作者:Jiang,Ronghai; Et Al
  参考文献:Zhongguo Yaowu Huaxue Zazhi 日期:1993 卷标:3(3) 页码:203-6

海关参考信息

• 2902600000-乙苯
  2905122000-异丙醇
  2905310000-1,2-乙二醇
  2905320000-1,2-丙二醇
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