Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate

Base Information

Chemical Name:Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CAS No.:7501-64-6
Molecular Formula:C₁₂H₁₃NO₅S
Molecular Weight:283.305
Hs Code.:
NSC Number:55355
Nikkaji Number:J1.615.467I
ChEMBL ID:CHEMBL2003774
Mol file:7501-64-6.mol

Synonyms:NSC55355;7501-64-6;NCIOpen2_002030;CHEMBL2003774;NSC-55355;NCI60_004357

Suppliers and Price of Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate

Supply Marketing:

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

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 4 raw suppliers

Chemical Property of Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate

Chemical Property:

Vapor Pressure:5.17E-08mmHg at 25°C
Boiling Point:442.1°C at 760 mmHg
Flash Point:221.2°C
PSA：89.13000
Density:1.407g/cm³
LogP:1.80140
XLogP3:1.3
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:283.05144369
Heavy Atom Count:19
Complexity:481

Purity/Quality:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCOC(=O)C(C)N1C(=O)C2=CC=CC=C2S1(=O)=O

Technology Process of Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate

There total 3 articles about Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate 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: 50.0%

: ethyl (S)-2-{[(prop-2-yn-1-ylthio)carbonothioyl]oxy}propanoate

: 81-07-2
saccharin

: 7501-64-6
ethyl (R)-2-[1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl]propanoate

: ethyl (R)-2-[(1,1-dioxidobenzo[d]isothiazol-3-yl)oxy]propanoate

Guidance literature:: In toluene; enantioselective reaction; Inert atmosphere; Reflux;
DOI:10.1055/s-0035-1562449

Reference yield: 35.0%

: 62574-72-5
3,3-dichloro-3H-benz[c][1,2]oxathiol 1,1-dioxide

: 1115-59-9
(S)-alanine ethyl ester hydrochloride

: 7501-64-6
2-[(S)-1-(ethoxycarbonyl)ethyl]-3-oxo-2,3-dihydrobenzo[d][1,2]thiazol 1,1-dioxide

Guidance literature:: With triethylamine; In N,N-dimethyl-formamide; at 0 ℃; for 16h;

Reference yield:

: 687-47-8
(S)-Ethyl lactate

: 7501-64-6
ethyl (R)-2-[1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl]propanoate

: ethyl (R)-2-[(1,1-dioxidobenzo[d]isothiazol-3-yl)oxy]propanoate

Guidance literature:: Multi-step reaction with 2 steps

1.1: sodium hydride / tetrahydrofuran / 0 - 20 °C

1.2: 0 - 20 °C

2.1: toluene / Inert atmosphere; Reflux

With sodium hydride; In tetrahydrofuran; toluene;
DOI:10.1055/s-0035-1562449