2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

Base Information

• Chemical Name: 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
• CAS No.: 41335-57-3
• Molecular Formula: C10H7NO3S
• Molecular Weight: 221.236
• European Community (EC) Number: 255-323-1
• NSC Number: 689150
• UNII: 4A83KG8VD5
• DSSTox Substance ID: DTXSID80194299
• Nikkaji Number: J320.055H
• Wikidata: Q83067063
• Pharos Ligand ID: B6218P7V1N7V
• ChEMBL ID: CHEMBL3125560
• Mol file: 41335-57-3.mol

Synonyms:N-Propargylsaccharin;2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide;41335-57-3;4A83KG8VD5;EINECS 255-323-1;NSC689150;UNII-4A83KG8VD5;CHEMBL3125560;NSC-689150;C10H7NO3S;propargylsaccharine;1,1-dioxo-2-prop-2-ynyl-1,2-benzothiazol-3-one;SCHEMBL6325928;DTXSID80194299;C10-H7-N-O3-S;BDBM50496474;AKOS000271404;CCG-120978;SR-01000311137;SR-01000311137-1;F1727-0270;1,2-Benzisothiazol-3(2H)-one, 2-(2-propynyl)-, 1,1-dioxide;2-(prop-2-yn-1-yl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione

Chemical Property of 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

Chemical Property:

• Vapor Pressure: 1.59E-06mmHg at 25°C
• Boiling Point: 397.4°Cat760mmHg
• Flash Point: 194.1°C
• Density: 1.469g/cm³
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 221.01466426
• Heavy Atom Count: 15
• Complexity: 425

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CCN1C(=O)C2=CC=CC=C2S1(=O)=O

Technology Process of 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

There total 3 articles about 2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide 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: 97.0%

propargyl bromide (106-96-7) + saccharin (81-07-2) → 1,1-dioxo-2-prop-2-ynyl-1,2-dihydro-1λ6-benzo[d]isothiazol-3-one (41335-57-3)

Guidance literature:

With sodium carbonate; In N,N-dimethyl-formamide; toluene; at 80 ℃; for 14h; Inert atmosphere;

DOI:10.1021/jacs.5b04940

Reference yield:

saccharin sodium salt (128-44-9) + propargyl bromide (106-96-7) → 1,1-dioxo-2-prop-2-ynyl-1,2-dihydro-1λ6-benzo[d]isothiazol-3-one (41335-57-3)

Guidance literature:

In N,N-dimethyl-formamide;

DOI:10.1021/jm00324a014

Reference yield:

propargyl p-toluenesulfonate (6165-76-0) + saccharin (81-07-2) → 1,1-dioxo-2-prop-2-ynyl-1,2-dihydro-1λ6-benzo[d]isothiazol-3-one (41335-57-3)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 10h;

DOI:10.1007/s11030-018-9867-7

upstream raw materials:

saccharin sodium salt

propargyl bromide

saccharin

propargyl p-toluenesulfonate

Downstream raw materials:

1,1-Dioxo-2-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-but-2-ynyl]-1,2-dihydro-1λ⁶-benzo[d]isothiazol-3-one