Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate

Base Information

Chemical Name:Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate
CAS No.:80772-71-0
Molecular Formula:C₂₅H₂₈O₃S
Molecular Weight:408.562
Hs Code.:
DSSTox Substance ID:DTXSID701001494
ChEMBL ID:CHEMBL423217

Synonyms:BRN 3567853;Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate;80772-71-0;Dibenzo(b,e)thiepin-3-acetic acid, 6,6a,7,8,9,10,10a,11-octahydro-alpha-methyl-11-oxo-, 2-phenylethyl ester;CHEMBL423217;SCHEMBL11098648;C25H28O3S;DTXSID701001494;LS-61336;2-Phenylethyl 2-(11-oxo-6,6a,7,8,9,10,10a,11-octahydrodibenzo[b,e]thiepin-3-yl)propanoate

Suppliers and Price of Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate

Supply Marketing:

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

Manufacturers and distributors:

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Total 0 raw suppliers

Chemical Property of Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate

Chemical Property:

Vapor Pressure:8.57E-13mmHg at 25°C
Boiling Point:565.1°Cat760mmHg
Flash Point:280.2°C
Density:1.169g/cm³
XLogP3:6.1
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:6
Exact Mass:408.17591592
Heavy Atom Count:29
Complexity:570

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(C1=CC2=C(C=C1)C(=O)C3CCCCC3CS2)C(=O)OCCC4=CC=CC=C4

Technology Process of Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate

There total 5 articles about Phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxo-dibenzo(b,e)thiepin-3-yl)propionate 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:

: 80772-14-1
2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxodibenzo[b,e]thiepin-3-yl)propionic acid

: 103-63-9
1-phenyl-2-bromoethane

: 80772-71-0
Phenethyl 2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxodibenzo[b,e]thiepin-3-yl)propionate

Guidance literature:: In methanol; potassium hydroxide; toluene;

Reference yield:

: 80772-62-9
2-[3-(2-Carboxycyclohexylmethylthio)phenyl]propionic acid

: 80772-71-0
phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxodibenzothiepin-3-yl)propionate

Guidance literature:: Multi-step reaction with 2 steps

1: 82 percent / polyphosphoric acid (PPA) / 1 h / 95 °C

2: 1.) KOH / 1.) methanol, 2.) toluene, reflux, 16 h

With potassium hydroxide; PPA; Polyphosphoric acid (PPA);
DOI:10.1021/jm00164a006

Reference yield:

: 123964-03-4
disodium 2-(3-mercaptophenyl)propionate

: 80772-71-0
phenethyl trans-2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxodibenzothiepin-3-yl)propionate

Guidance literature:: Multi-step reaction with 3 steps

1: 0.5 h / 220 °C

2: 82 percent / polyphosphoric acid (PPA) / 1 h / 95 °C

3: 1.) KOH / 1.) methanol, 2.) toluene, reflux, 16 h

With potassium hydroxide; PPA; Polyphosphoric acid (PPA);
DOI:10.1021/jm00164a006