3-(3,4-Dimethoxyphenyl)-1,2-oxazol-5(4H)-one

Base Information

• Chemical Name: 3-(3,4-Dimethoxyphenyl)-1,2-oxazol-5(4H)-one
• CAS No.: 24031-71-8
• Molecular Formula: C11H11NO4
• Molecular Weight: 221.213
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50702027
• Wikidata: Q82633827
• Mol file: 24031-71-8.mol

Synonyms:24031-71-8;3-(3,4-Dimethoxyphenyl)-1,2-oxazol-5(4H)-one;3-(3,4-dimethoxyphenyl)isoxazol-5(4H)-one;3-(3,4-dimethoxyphenyl)-4H-1,2-oxazol-5-one;3-(3,4-DIMETHOXYPHENYL)-5(4H)-ISOXAZOLONE;DTXSID50702027

Chemical Property of 3-(3,4-Dimethoxyphenyl)-1,2-oxazol-5(4H)-one

Chemical Property:

• Boiling Point: 324.1±52.0 °C(Predicted)
• PSA: 57.12000
• Density: 1.28±0.1 g/cm3(Predicted)
• LogP: 0.79040
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 221.06880783
• Heavy Atom Count: 16
• Complexity: 302

Purity/Quality:

99% ^*data from raw suppliers

3-(3,4-DIMETHOXYPHENYL)-5-(4H)-ISOXAZOLONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C2=NOC(=O)C2)OC

Technology Process of 3-(3,4-Dimethoxyphenyl)-1,2-oxazol-5(4H)-one

There total 3 articles about 3-(3,4-Dimethoxyphenyl)-1,2-oxazol-5(4H)-one 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: 72.0%

4-acetoxy-3-methoxycarbonyl-4-(3,4-dimethoxyphenyl)but-3-ene-2-one (104548-22-3) → 3-(3,4-dimethoxyphenyl)-2-isoxazolin-5-one (24031-71-8)

Guidance literature:

With hydroxylamine hydrochloride; sodium acetate; In methanol; for 6h; Ambient temperature;

Reference yield:

ethyl 3,4-dimethoxybenzoylacetate (4687-37-0) → 3-(3,4-dimethoxyphenyl)-2-isoxazolin-5-one (24031-71-8)

Guidance literature:

With hydroxylamine hydrochloride; In ethanol;

DOI:10.1016/S0960-894X(01)00745-4

Reference yield:

1-(3,4-dimethoxyphenyl)ethanone (1131-62-0) → 3-(3,4-dimethoxyphenyl)-2-isoxazolin-5-one (24031-71-8)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydride / mineral oil; tetrahydrofuran / Reflux

2: hydroxylamine hydrochloride; potassium carbonate / ethanol; water / 20 °C

With hydroxylamine hydrochloride; sodium hydride; potassium carbonate; In tetrahydrofuran; ethanol; water; mineral oil;

DOI:10.1039/d0ob02310h

upstream raw materials:

4-acetoxy-3-methoxycarbonyl-4-(3,4-dimethoxyphenyl)but-3-ene-2-one

ethyl 3,4-dimethoxybenzoylacetate

1-(3,4-dimethoxyphenyl)ethanone

Downstream raw materials:

5-chloro-3-(3,4-dimethoxyphenyl)isoxazole