2-(Diisopropylamino)-2-oxoethyl 2-acetoxybenzoate

Base Information

• Chemical Name: 2-(Diisopropylamino)-2-oxoethyl 2-acetoxybenzoate
• CAS No.: 116482-76-9
• Molecular Formula: C17H23NO5
• Molecular Weight: 321.373
• ChEMBL ID: CHEMBL162173
• DSSTox Substance ID: DTXSID90872192
• Nikkaji Number: J1.560.782C
• Mol file: 116482-76-9.mol

Synonyms:CHEMBL162173;DTXSID90872192;116482-76-9;2-(Diisopropylamino)-2-oxoethyl 2-acetoxybenzoate

Chemical Property of 2-(Diisopropylamino)-2-oxoethyl 2-acetoxybenzoate

Chemical Property:

• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 321.15762283
• Heavy Atom Count: 23
• Complexity: 425

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)N(C(C)C)C(=O)COC(=O)C1=CC=CC=C1OC(=O)C

Technology Process of 2-(Diisopropylamino)-2-oxoethyl 2-acetoxybenzoate

There total 2 articles about 2-(Diisopropylamino)-2-oxoethyl 2-acetoxybenzoate 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:

diisopropylamine (108-18-9) → 2-Acetoxy-benzoic acid (diisopropylcarbamoyl)-methyl ester (116482-76-9)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / ethyl acetate / 2 h / Ambient temperature

2: triethylamine, NaI / ethyl acetate / 3 h / Heating

With triethylamine; sodium iodide; In ethyl acetate;

DOI:10.1021/jm00123a040

Reference yield:

N,N-diisopropylchloroacetamide (7403-66-9) + aspirin (50-78-2,98201-60-6) → 2-Acetoxy-benzoic acid (diisopropylcarbamoyl)-methyl ester (116482-76-9)

Guidance literature:

With triethylamine; sodium iodide; In ethyl acetate; for 3h; Yield given; Heating;

DOI:10.1021/jm00123a040

Reference yield:

2-Acetoxy-benzoic acid (diisopropylcarbamoyl)-methyl ester (116482-76-9) → 2-Hydroxy-benzoic acid (diisopropylcarbamoyl)-methyl ester + aspirin (50-78-2,98201-60-6)

Guidance literature:

With 10 percent human plasma; In acetonitrile; at 37 ℃; Rate constant; phosphate buffer (pH 7.4); or in undiluted plasma;

DOI:10.1021/jm00123a040

upstream raw materials:

N,N-diisopropylchloroacetamide

aspirin

diisopropylamine

Downstream raw materials:

aspirin

Refernces