Benzothiazolium, 2-(methylthio)-3-(3-sulfopropyl)-, inner salt

Base Information

Chemical Name:Benzothiazolium, 2-(methylthio)-3-(3-sulfopropyl)-, inner salt
CAS No.:63149-05-3
Molecular Formula:C11H13 N O3 S3
Molecular Weight:303.427
Hs Code.:2934999090
European Community (EC) Number:263-953-3
UNII:JVJ3449RGO
DSSTox Substance ID:DTXSID8069729
Wikidata:Q81996734
ChEMBL ID:CHEMBL1471381
Mol file:63149-05-3.mol

Synonyms:63149-05-3;Benzothiazolium, 2-(methylthio)-3-(3-sulfopropyl)-, inner salt;JVJ3449RGO;2-METHYLTHIO-3-SULFOPROPYL-BENZOTHIAZOLE-BETAINE;3-(2-(methylthio)benzo[d]thiazol-3-ium-3-yl)propane-1-sulfonate;3-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate;EINECS 263-953-3;2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium;2-(Methylthio)-3-(3-Sulfopropyl)-Benzothiazolium Inner Salt;2-(Methylthio)-3-(3-sulfopropyl)benzothiazolium, hydroxide, inner salt;3-[2-(Methylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate;Benzothiazolium, 2-(methylthio)-3-(3-sulfopropyl)-, hydroxide, inner salt;UNII-JVJ3449RGO;MLS000553298;CHEMBL1471381;DTXSID8069729;C11H13NO3S3;HMS2470F18;C11-H13-N-O3-S3;MFCD00142948;AKOS000546881;NCGC00245453-01;SMR000173752;FT-0717368;2-Methylthio-3-(3-sulfopropyl)-benzothiazolium betaine;F0037-4059;4-(2-OXO-1,3-BENZOXAZOL-3(2H)-YL)BUTANOICACID;2-(methylsulfanyl)-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium;Benzothiazolium,2-(methylthio)-3-(3-sulfopropyl)-,inner salt

Suppliers and Price of Benzothiazolium, 2-(methylthio)-3-(3-sulfopropyl)-, inner salt

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

American Custom Chemicals Corporation
2-METHYL THIO-3-(3-SULFOPROPYL)BENZOTHIAZOLIUM BETAINE 95.00%
5MG
$ 502.10

Total 9 raw suppliers

Chemical Property of Benzothiazolium, 2-(methylthio)-3-(3-sulfopropyl)-, inner salt

Chemical Property:

Appearance/Colour:Light-yellow crystalline powder
Melting Point:243 – 247ºC
Boiling Point:°Cat760mmHg
Flash Point:°C
PSA：123.00000
Density:g/cm³
LogP:2.92680
XLogP3:2.4
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:303.00575680
Heavy Atom Count:18
Complexity:355

Purity/Quality:

99% ^*data from raw suppliers

2-METHYL THIO-3-(3-SULFOPROPYL)BENZOTHIAZOLIUM BETAINE 95.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CSC1=[N+](C2=CC=CC=C2S1)CCCS(=O)(=O)[O-]

Technology Process of Benzothiazolium, 2-(methylthio)-3-(3-sulfopropyl)-, inner salt

There total 4 articles about Benzothiazolium, 2-(methylthio)-3-(3-sulfopropyl)-, inner salt 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: 81.0%

: 1120-71-4
1,3-propanesultone

: 615-22-5
2-methylmercaptobenzothiazole

: 63149-05-3
3-[2-(methylthio)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Guidance literature:: With N,N-dimethyl-formamide; at 115 ℃;
DOI:10.1039/c0ob00444h

Reference yield: 55.0%

: 1120-71-4
1,3-propanesultone

: 46045-65-2
3-methyl-2-(methylthio)benzo[d]thiazol-3-ium

: 63149-05-3
3-[2-(methylthio)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Guidance literature:: In N,N-dimethyl-formamide; at 115 ℃;
DOI:10.1039/c5cc06714f

Reference yield:

: 615-22-5
2-methylmercaptobenzothiazole

: 63149-05-3
3-[2-(methylthio)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Guidance literature:: Multi-step reaction with 2 steps

1: 15 h / 100 °C

2: N,N-dimethyl-formamide / 115 °C

In N,N-dimethyl-formamide;
DOI:10.1039/c5cc06714f