Cas no 81147-92-4 (Esmolol)

Esmolol structure
Esmolol structure
Product Name:Esmolol
CAS No:81147-92-4
MF:C16H25NO4
MW:295.374005079269
CID:60306
Update Time:2024-12-09

Esmolol Chemical and Physical Properties

Names and Identifiers

    • Esmolol
    • 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
    • 4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-BENZENEPROPANOIC ACI METHYL E
    • methyl 3-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)propanoate
    • (±)-Esmolol
    • 3-(4-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)propionic acid methyl ester
    • ASL 8052-001
    • 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
    • InChI Key： AQNDDEOPVVGCPG-UHFFFAOYSA-N
    • SMILES： O=C(CCC1C=CC(OCC(CNC(C)C)O)=CC=1)OC

Computed Properties

  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 21
  • Rotatable Bond Count: 10
  • Complexity: 288
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: nothing

Experimental Properties

  • Color/Form: Oil, which slowly forms crystals at room temperature
  • Density: 1.026
  • Melting Point: 48-50 oC
  • Water Partition Coefficient: Slightly soluble
  • Merck: 14,3700
  • Solubility: Soluble in methanol, insoluble in ether

Esmolol Security Information

  • RTECS：DA8345500

Esmolol Pricemore >>

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Enamine
EN300-7384765-0.05g
methyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate
 81147-92-4 95.0%
0.05g
 $2755.0 2025-03-11

Esmolol Production Method

Production Method 1

Reaction Conditions
1.1 Solvents: Methanol ;  8 h, reflux
Reference
Pd(II)-Catalyzed Intermolecular Arylation of Unactivated C(sp3)-H Bonds with Aryl Bromides Enabled by 8-Aminoquinoline Auxiliary
Wei, Yu; et al, Organic Letters, 2014, 16(8), 2248-2251

Production Method 2

Reaction Conditions
1.1 Solvents: Methanol ;  24 h, reflux
Reference
Green Chemo-Enzymatic Protocols for the Synthesis of Enantiopure β-Blockers (S)-Esmolol and (S)-Penbutolol
Trooeyen, Susanne Hansen; et al, Catalysts, 2022, 12(9),

Production Method 3

Reaction Conditions
1.1 Reagents: Morpholine Catalysts: Iridium(1+), [4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-κN1,κN1′]bis[3,5-diflu… Solvents: Dimethylformamide ;  rt
1.2 Reagents: Dichloro[1,2-di(methoxy-κO)ethane]nickel ,  4,4′-Bis(1,1-dimethylethyl)-2,2′-bipyridine Solvents: Dimethylformamide ;  30 s; 100 °C
1.3 2 h
Reference
ART - An Amino Radical Transfer Strategy for C(sp2)-C(sp3) Coupling Reactions, Enabled by Dual Photo/Nickel Catalysis
Speckmeier, Elisabeth ; et al, Journal of the American Chemical Society, 2022, 144(22), 9997-10005

Production Method 4

Reaction Conditions
1.1 Solvents: Methanol ;  overnight, rt
2.1 Reagents: Morpholine Catalysts: Iridium(1+), [4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-κN1,κN1′]bis[3,5-diflu… Solvents: Dimethylformamide ;  rt
2.2 Reagents: Dichloro[1,2-di(methoxy-κO)ethane]nickel ,  4,4′-Bis(1,1-dimethylethyl)-2,2′-bipyridine Solvents: Dimethylformamide ;  30 s; 100 °C
2.3 2 h
Reference
ART - An Amino Radical Transfer Strategy for C(sp2)-C(sp3) Coupling Reactions, Enabled by Dual Photo/Nickel Catalysis
Speckmeier, Elisabeth ; et al, Journal of the American Chemical Society, 2022, 144(22), 9997-10005

Production Method 5

Reaction Conditions
1.1 Reagents: Acetic acid ,  Lithium chloride Solvents: Acetonitrile ;  47 h, rt
1.2 Reagents: Sodium carbonate Solvents: Water
2.1 Solvents: Methanol ;  24 h, reflux
Reference
Green Chemo-Enzymatic Protocols for the Synthesis of Enantiopure β-Blockers (S)-Esmolol and (S)-Penbutolol
Trooeyen, Susanne Hansen; et al, Catalysts, 2022, 12(9),

Production Method 6

Reaction Conditions
1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran ,  Hexane ;  1.5 h, -78 °C; -78 °C
1.2 Reagents: Isopropoxy 4,4,5,5-tetramethyl-1,3,2-dioxaborolane ;  1.5 h
1.3 Reagents: Hydrochloric acid Solvents: 1,4-Dioxane ;  1 h, rt
1.4 Reagents: Potassium peroxymonosulfate sulfate (2KHSO5.KHSO4.K2SO4) Solvents: Acetone ,  Water ;  12 h, 50 °C
2.1 Reagents: Hydrogen bromide Solvents: Water ;  overnight, 138 °C
2.2 Reagents: Sulfuric acid Solvents: Methanol ;  1 h, reflux
3.1 Reagents: Potassium carbonate Solvents: Acetone ;  5 h, rt
3.2 30 h, 65 °C
4.1 Solvents: Methanol ;  12 h, reflux
Reference
Synthesis of Carboxylic Acids, Esters, and Amides from 1,1-Dibromoalkenes via Oxidation of Alkynyl Boronate Intermediates
Tao, Lei; et al, ChemistrySelect, 2021, 6(33), 8532-8536

Production Method 7

Reaction Conditions
1.1 Reagents: Triphenylphosphine Solvents: Dichloromethane ;  10 min, 0 °C
1.2 Solvents: Dichloromethane ;  2 h, rt
1.3 Reagents: Ethyl acetate
2.1 Reagents: Butyllithium Solvents: Tetrahydrofuran ,  Hexane ;  1.5 h, -78 °C; -78 °C
2.2 Reagents: Isopropoxy 4,4,5,5-tetramethyl-1,3,2-dioxaborolane ;  1.5 h
2.3 Reagents: Hydrochloric acid Solvents: 1,4-Dioxane ;  1 h, rt
2.4 Reagents: Potassium peroxymonosulfate sulfate (2KHSO5.KHSO4.K2SO4) Solvents: Acetone ,  Water ;  12 h, 50 °C
3.1 Reagents: Hydrogen bromide Solvents: Water ;  overnight, 138 °C
3.2 Reagents: Sulfuric acid Solvents: Methanol ;  1 h, reflux
4.1 Reagents: Potassium carbonate Solvents: Acetone ;  5 h, rt
4.2 30 h, 65 °C
5.1 Solvents: Methanol ;  12 h, reflux
Reference
Synthesis of Carboxylic Acids, Esters, and Amides from 1,1-Dibromoalkenes via Oxidation of Alkynyl Boronate Intermediates
Tao, Lei; et al, ChemistrySelect, 2021, 6(33), 8532-8536

Production Method 8

Reaction Conditions
1.1 Reagents: Sodium hydride Solvents: Tetrahydrofuran ;  2 h, rt
1.2 overnight, rt
1.3 Reagents: Triethylamine Solvents: Methanol ;  overnight, reflux
Reference
Transformation of Corn Lignin into Sun Cream Ingredients
Yang See, Jie; et al, ChemSusChem, 2021, 14(6), 1586-1594

Production Method 9

Reaction Conditions
1.1 Reagents: Triethylamine Solvents: Methanol ;  overnight, reflux
Reference
Transformation of Corn Lignin into Sun Cream Ingredients
Yang See, Jie; et al, ChemSusChem, 2021, 14(6), 1586-1594

Production Method 10

Reaction Conditions
1.1 Reagents: Sodium hydride Solvents: Tetrahydrofuran ;  2 h, rt
1.2 overnight, rt
2.1 Reagents: Triethylamine Solvents: Methanol ;  overnight, reflux
Reference
Transformation of Corn Lignin into Sun Cream Ingredients
Yang See, Jie; et al, ChemSusChem, 2021, 14(6), 1586-1594

Production Method 11

Reaction Conditions
1.1 Catalysts: Sulfuric acid ;  10 h, reflux
2.1 Reagents: Potassium carbonate Solvents: Acetone ;  5 h, rt
2.2 rt; rt → reflux; 20 h, reflux
3.1 Solvents: Methanol ;  8 h, reflux
Reference
Pd(II)-Catalyzed Intermolecular Arylation of Unactivated C(sp3)-H Bonds with Aryl Bromides Enabled by 8-Aminoquinoline Auxiliary
Wei, Yu; et al, Organic Letters, 2014, 16(8), 2248-2251

Production Method 12

Reaction Conditions
1.1 Reagents: Hydrogen bromide Solvents: Water ;  overnight, 138 °C
1.2 Reagents: Sulfuric acid Solvents: Methanol ;  1 h, reflux
2.1 Reagents: Potassium carbonate Solvents: Acetone ;  5 h, rt
2.2 30 h, 65 °C
3.1 Solvents: Methanol ;  12 h, reflux
Reference
Synthesis of Carboxylic Acids, Esters, and Amides from 1,1-Dibromoalkenes via Oxidation of Alkynyl Boronate Intermediates
Tao, Lei; et al, ChemistrySelect, 2021, 6(33), 8532-8536

Production Method 13

Reaction Conditions
1.1 Reagents: Potassium carbonate Catalysts: Pivalic acid ,  Palladium trifluoroacetate Solvents: 2-Methyl-2-butanol ;  36 h, 120 °C
2.1 Catalysts: Sulfuric acid ;  10 h, reflux
3.1 Reagents: Potassium carbonate Solvents: Acetone ;  5 h, rt
3.2 rt; rt → reflux; 20 h, reflux
4.1 Solvents: Methanol ;  8 h, reflux
Reference
Pd(II)-Catalyzed Intermolecular Arylation of Unactivated C(sp3)-H Bonds with Aryl Bromides Enabled by 8-Aminoquinoline Auxiliary
Wei, Yu; et al, Organic Letters, 2014, 16(8), 2248-2251

Production Method 14

Reaction Conditions
1.1 Reagents: Hydrogen bromide
2.1 Catalysts: Sulfuric acid
3.1 Catalysts: Potassium carbonate Solvents: Acetone
4.1 Solvents: Methanol
Reference
Synthetic studies on esmolol, an ultra-short-acting β-adrenergic receptor blocking agent
Jiang, Ronghai; et al, Zhongguo Yaowu Huaxue Zazhi, 1993, 3(3), 203-6

Production Method 15

Reaction Conditions
1.1 Reagents: Trisodium phosphate Catalysts: Palladium
2.1 Reagents: Hydrogen bromide
3.1 Catalysts: Sulfuric acid
4.1 Catalysts: Potassium carbonate Solvents: Acetone
5.1 Solvents: Methanol
Reference
Synthetic studies on esmolol, an ultra-short-acting β-adrenergic receptor blocking agent
Jiang, Ronghai; et al, Zhongguo Yaowu Huaxue Zazhi, 1993, 3(3), 203-6

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