S-[2-[4,5-Dihydro-3-(4-methoxyphenyl)-5-isoxazolyl]-2-oxoethyl] ethanethioate

Base Information

Chemical Name:S-[2-[4,5-Dihydro-3-(4-methoxyphenyl)-5-isoxazolyl]-2-oxoethyl] ethanethioate
CAS No.:473253-41-7
Molecular Formula:C₁₄H₁₅NO₄S
Molecular Weight:293.343
Hs Code.:
ChEMBL ID:CHEMBL138019
DSSTox Substance ID:DTXSID301139574

Synonyms:CHEMBL138019;DTXSID301139574;BDBM50118597;S-[2-[4,5-Dihydro-3-(4-methoxyphenyl)-5-isoxazolyl]-2-oxoethyl] ethanethioate;473253-41-7;(R/S)-Thioacetic acid S-{2-[3-(4-methoxy-phenyl)-4,5-dihydro-isoxazol-5-yl]-2-oxo-ethyl} ester

Suppliers and Price of S-[2-[4,5-Dihydro-3-(4-methoxyphenyl)-5-isoxazolyl]-2-oxoethyl] ethanethioate

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Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of S-[2-[4,5-Dihydro-3-(4-methoxyphenyl)-5-isoxazolyl]-2-oxoethyl] ethanethioate

Chemical Property:

XLogP3:2
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:6
Exact Mass:293.07217913
Heavy Atom Count:20
Complexity:402

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC(=O)SCC(=O)C1CC(=NO1)C2=CC=C(C=C2)OC

Technology Process of S-[2-[4,5-Dihydro-3-(4-methoxyphenyl)-5-isoxazolyl]-2-oxoethyl] ethanethioate

There total 7 articles about S-[2-[4,5-Dihydro-3-(4-methoxyphenyl)-5-isoxazolyl]-2-oxoethyl] ethanethioate 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: 69.0%

: 507-09-5
tiolacetic acid

: 2-chloro-1-[3-(4-methoxy-phenyl)-4,5-dihydro-isoxazol-5-yl]-ethanone

: 473253-41-7
thioacetic acid S-{2-[3-(4-methoxy-phenyl)-4,5-dihydro-isoxazol-5-yl]-2-oxo-ethyl} ester

Guidance literature:: In tetrahydrofuran; for 1h;
DOI:10.1021/jm020183v

Reference yield:

: 70286-37-2
4-methoxy-benzaldehyde-(O-methyl-seqtrans-oxime )

: 473253-41-7
thioacetic acid S-{2-[3-(4-methoxy-phenyl)-4,5-dihydro-isoxazol-5-yl]-2-oxo-ethyl} ester

Guidance literature:: Multi-step reaction with 6 steps

1: 11.1 g / N-chlorosuccinimide; HCl / dimethylformamide / 1 h / 20 °C

2: 0.47 g / N-methylmorpholine / CH₂Cl₂ / 1 h / 20 °C

3: 84 percent / NaOH / methanol; tetrahydrofuran

4: SOCl₂ / CH₂Cl₂ / 2 h / Heating

5: 0.8 g / diethyl ether / 1 h / 20 °C

6: 69 percent / tetrahydrofuran / 1 h

With 4-methyl-morpholine; hydrogenchloride; sodium hydroxide; N-chloro-succinimide; thionyl chloride; In tetrahydrofuran; methanol; diethyl ether; dichloromethane; N,N-dimethyl-formamide;
DOI:10.1021/jm020183v

Reference yield:

: 123-11-5
4-methoxy-benzaldehyde

: 473253-41-7
thioacetic acid S-{2-[3-(4-methoxy-phenyl)-4,5-dihydro-isoxazol-5-yl]-2-oxo-ethyl} ester

Guidance literature:: Multi-step reaction with 7 steps

1: hydroxylamine hydrochloride; aq. triethylamine / tetrahydrofuran / 4 h

2: 11.1 g / N-chlorosuccinimide; HCl / dimethylformamide / 1 h / 20 °C

3: 0.47 g / N-methylmorpholine / CH₂Cl₂ / 1 h / 20 °C

4: 84 percent / NaOH / methanol; tetrahydrofuran

5: SOCl₂ / CH₂Cl₂ / 2 h / Heating

6: 0.8 g / diethyl ether / 1 h / 20 °C

7: 69 percent / tetrahydrofuran / 1 h

With 4-methyl-morpholine; hydrogenchloride; sodium hydroxide; N-chloro-succinimide; thionyl chloride; hydroxylamine hydrochloride; triethylamine; In tetrahydrofuran; methanol; diethyl ether; dichloromethane; N,N-dimethyl-formamide;
DOI:10.1021/jm020183v