Metoprolol Acid Ethyl Ester

Base Information

• Chemical Name: Metoprolol Acid Ethyl Ester
• CAS No.: 29112-40-1
• Molecular Formula: C₁₆H₂₅NO₄
• Molecular Weight: 295.379
• DSSTox Substance ID: DTXSID30557456
• Mol file: 29112-40-1.mol

Synonyms:Metoprolol Acid Ethyl Ester;29112-40-1;Metoprolol Acid-d5 Ethyl Ester;ethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate;Benzeneacetic acid, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-, ethyl ester;1189704-28-6;MetoprololAcidEthylEster;DTXSID30557456;AKOS040768138;C90291;J-017396;Ethyl (4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetate;ethyl 2-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetate

Chemical Property of Metoprolol Acid Ethyl Ester

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 430.247°C at 760 mmHg
• Flash Point: 214.006°C
• PSA: 67.79000
• Density: 1.084g/cm³
• LogP: 1.92080
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 295.17835828
• Heavy Atom Count: 21
• Complexity: 288

Purity/Quality:

95% ^*data from raw suppliers

MetoprololAcidEthylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC1=CC=C(C=C1)OCC(CNC(C)C)O
• Uses: Intermediate for the preparation of Metoprolol Acid.

Technology Process of Metoprolol Acid Ethyl Ester

There total 1 articles about Metoprolol Acid Ethyl Ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

ethanol (64-17-5) + 1-(4'-cyanomethylphenoxy)-2-hydroxy-3-(isopropylamino)propane (29277-73-4) → ethyl 4-(2-hydroxy-3-isopropyl-amino)-propoxy phenylacetate (29112-40-1)

Guidance literature:

With hydrogenchloride;

Reference yield:

ethyl 4-(2-hydroxy-3-isopropyl-amino)-propoxy phenylacetate (29112-40-1) → potassium 4-(2-hydroxy-3-isopropylamino)-propoxy phenylacetate

Guidance literature:

With potassium hydroxide; In ethanol; for 10h; Heating;

DOI:10.1023/A:1016283930696

Reference yield:

ethyl 4-(2-hydroxy-3-isopropyl-amino)-propoxy phenylacetate (29112-40-1) → methylthiomethyl 4-(2-hydroxy-3-isopropylamino)-propoxy phenylacetate

Guidance literature:

Multi-step reaction with 2 steps

1: 9.48 g / aq. KOH / ethanol / 10 h / Heating

2: 51.5 percent / NaI; 18-crown-6 / benzene / 15 h / Heating

With potassium hydroxide; 18-crown-6 ether; sodium iodide; In ethanol; benzene; 1: Hydrolysis / 2: Esterification;

DOI:10.1023/A:1016283930696

upstream raw materials:

ethanol

1-(4'-cyanomethylphenoxy)-2-hydroxy-3-(isopropylamino)propane