Dexibuprofen Ethyl Ester

Base Information

• Chemical Name: Dexibuprofen Ethyl Ester
• CAS No.: 272458-63-6
• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.338
• ChEMBL ID: CHEMBL1823923
• DSSTox Substance ID: DTXSID201219054
• Nikkaji Number: J1.973.452H
• Mol file: 272458-63-6.mol

Synonyms:272458-63-6;Dexibuprofen Ethyl Ester;(S)-ibuprofen ethylester;SCHEMBL2944919;CHEMBL1823923;DTXSID201219054;Ethyl (alphaS)-alpha-methyl-4-(2-methylpropyl)benzeneacetate;(alphaS)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid ethyl ester;(S)-Ibuprofen ethyl ester

Chemical Property of Dexibuprofen Ethyl Ester

Chemical Property:

• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 234.161979940
• Heavy Atom Count: 17
• Complexity: 227

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C(C)C1=CC=C(C=C1)CC(C)C
• Isomeric SMILES: CCOC(=O)[C@@H](C)C1=CC=C(C=C1)CC(C)C

Technology Process of Dexibuprofen Ethyl Ester

There total 16 articles about Dexibuprofen 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: 94.0%

ethanol (64-17-5) + (S)-ibuprofen (51146-56-6,58560-75-1) → (S)-ethyl 2-(4-isobutylphenyl)propanoate (272458-63-6)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 22 ℃; for 0.5h;

DOI:10.1039/d1cc04556c

Reference yield: 71.0%

ethanol (64-17-5) + (2S)-2-(4-isobutylphenyl)-propionyl chloride (115588-20-0) → (S)-ethyl 2-(4-isobutylphenyl)propanoate (272458-63-6)

Guidance literature:

In dichloromethane; for 2h; Heating / reflux;

Reference yield: 69.0%

2-bromoibuprofen ethyl ester (591231-20-8) → (S)-ethyl 2-(4-isobutylphenyl)propanoate (272458-63-6)

Guidance literature:

With bis[(1S, 2R, 5S)-menthyl] phenyltin hydride; triethyl borane; oxygen; MgBr_2.(Et₂O)2; In toluene; at -78 ℃; for 1 - 2h; Product distribution / selectivity;

upstream raw materials:

1-phenyl-2-methylpropane

(S)-ethyl 2-(methylsulfonyloxy)propanoate

2-bromoibuprofen ethyl ester

2-cyanoethylamine

Downstream raw materials:

(S)-ibuprofen

(2S)-2-<4-(2-Methylpropyl)phenyl>propan-1-ol

ethanol