5-Acetyl-1,3-phenylene bis(dimethylcarbamate)

Base Information

• Chemical Name: 5-Acetyl-1,3-phenylene bis(dimethylcarbamate)
• CAS No.: 81732-48-1
• Molecular Formula: C₁₄H₁₈N₂O₅
• Molecular Weight: 294.307
• European Community (EC) Number: 279-804-0
• UNII: SD6YHN2NDF
• DSSTox Substance ID: DTXSID30231300
• Nikkaji Number: J296.109A
• Wikidata: Q83112178
• Mol file: 81732-48-1.mol

Synonyms:5-acetyl-1,3-phenylene bis(dimethylcarbamate);Bis(dimethylcarbamic acid)5-acetyl-1,3-phenylene ester;Einecs 279-804-0;5-Des[2-(tert-butylaMino)] 5-Acetyl BaMbuterol;5-Acetyl-1,5-phenylene Bis(diMethylcarbaMate);DiMethylcarbaMic Acid 5-Acetyl-1,3-phenylene Ester;N,N-DiMethylcarbaMic Acid C,C-(5-Acetyl-1,3-phenylene) Ester

Chemical Property of 5-Acetyl-1,3-phenylene bis(dimethylcarbamate)

Chemical Property:

• Vapor Pressure: 8.62E-08mmHg at 25°C
• Refractive Index: 1.533
• Boiling Point: 435.6°Cat760mmHg
• Flash Point: 217.3°C
• PSA: 76.15000
• Density: 1.207g/cm³
• LogP: 2.01000
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 294.12157168
• Heavy Atom Count: 21
• Complexity: 378

Purity/Quality:

99.9% ^*data from raw suppliers

5-Des[2-(tert-butylamino)]5-AcetylBambuterol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C

Technology Process of 5-Acetyl-1,3-phenylene bis(dimethylcarbamate)

There total 3 articles about 5-Acetyl-1,3-phenylene bis(dimethylcarbamate) 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: 88.0%

3,5-dihydroxyacetophenone (51863-60-6) + N,N-Dimethylcarbamoyl chloride (79-44-7) → bis-3,5-(N,N-dimethylcarbamoyloxy)-acetophenone (81732-48-1)

Guidance literature:

With pyridine; potassium carbonate; In ethyl acetate;

DOI:10.1248/cpb.c16-00949

Reference yield:

potassium carbonate*1,5 H2 O + 3,5-dihydroxyacetophenone (51863-60-6) + N,N-Dimethylcarbamoyl chloride (79-44-7) → bis-3,5-(N,N-dimethylcarbamoyloxy)-acetophenone (81732-48-1)

Guidance literature:

With pyridine; potassium carbonate; In water; ethyl acetate;

Reference yield:

1-(3',5'-diacetoxyphenyl)ethanone (35086-59-0) → bis-3,5-(N,N-dimethylcarbamoyloxy)-acetophenone (81732-48-1)

Guidance literature:

Multi-step reaction with 2 steps

1: immobilized Burkholderia cepacia lipase (Amano PS-IM) / isopropyl alcohol; tetrahydrofuran / 60 h / 20 °C / Inert atmosphere; Enzymatic reaction

2: potassium carbonate / N,N-dimethyl-formamide / 6.5 h / 20 °C

With potassium carbonate; In tetrahydrofuran; N,N-dimethyl-formamide; isopropyl alcohol;

DOI:10.1016/j.molcatb.2013.08.003

upstream raw materials:

3,5-dihydroxyacetophenone

N,N-Dimethylcarbamoyl chloride

1-(3',5'-diacetoxyphenyl)ethanone