3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)propanoic acid

Base Information

• Chemical Name: 3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)propanoic acid
• CAS No.: 83747-21-1
• Molecular Formula: C₁₀H₉NO₅S
• Molecular Weight: 255.251
• Hs Code.: 2934999090
• European Community (EC) Number: 675-519-4
• DSSTox Substance ID: DTXSID00366294
• Nikkaji Number: J738.505F
• Wikidata: Q82151432
• ChEMBL ID: CHEMBL81687
• Mol file: 83747-21-1.mol

Synonyms:83747-21-1;3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)propanoic acid;3-(1,1,3-Trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-yl)-propionic acid;3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid;3-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)propanoic acid;MFCD00758127;3-(1,1,3-trioxo-1,3-dihydro-1-benzo[d]isothiazol-2-yl)propionic acid;3-(1,1,3-trioxo-1,3-dihydro-1lambda6-benzo[d]isothiazol-2-yl)-propionic acid;3-(1,1,3-Trioxo-1,3-dihydrobenzo[d]isothiazol--2-yl)-propionic acid;3-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)propanoic acid;N-saccharinpropanoic acid;ChemDiv1_000410;Oprea1_136334;Oprea1_299377;CHEMBL81687;HMS588C14;DTXSID00366294;HMS3428M05;BBL008209;STK131926;AKOS000112003;FS-5154;EU-0067968;FT-0641920;EN300-18957;A923261;SR-01000398865;SR-01000398865-1;F0900-3328;Z102925466;3-oxo-1,2-benzisothiazole-2(3H)-propanoic acid 1,1 dioxide;3-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)propanoicacid;2-(2-Carboxyethyl)-3-oxo-2,3-dihydro-1,2-benzisothiazole 1,1-dioxide;3-(1,1,3-trioxo-1,3-dihydro-1-benzo[d]isothiazol-2-yl)-propionic acid;3-(1,1,3-trioxo-1,3-dihydrobenzo[d]isothiazol-2-yl)-propionic acid;3-(1,1,3-trioxo-2,3-dihydro-1lambda6,2-benzothiazol-2-yl)propanoic acid;3-(1,1,3-TRIOXO-1,3-DIHYDRO-1LAMBDA6-BENZO[D]ISOTHIAZOL-2-YL)-PROPIONICACID;3-(1,1,3-Trioxo-1,3-dihydro-2H-1lambda~6~,2-benzothiazol-2-yl)propanoic acid;3-(1,1-Dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)propanoic acid, AldrichCPR

Chemical Property of 3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)propanoic acid

Chemical Property:

• Vapor Pressure: 1.46E-11mmHg at 25°C
• Melting Point: 164-165 °C(Solv: methanol (67-56-1); ethyl ether (60-29-7))
• Boiling Point: 518.2°C at 760 mmHg
• PKA: 4.30±0.10(Predicted)
• Flash Point: 267.2°C
• PSA: 100.13000
• Density: 1.581g/cm³
• LogP: 1.32450
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 255.02014356
• Heavy Atom Count: 17
• Complexity: 438

Purity/Quality:

97% ^*data from raw suppliers

3-(1,1,3-Trioxo-1,3-dihydro-1lambda(6)-benzo[d]isothiazol-2-yl)-propionicacid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCC(=O)O

Technology Process of 3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)propanoic acid

There total 5 articles about 3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)propanoic acid 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: 82.0%

2-(2'-Ethoxycarbonylethyl)-saccharin (83747-24-4) → 3-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)propanoic acid (83747-21-1)

Guidance literature:

With hydrogenchloride; Heating;

Reference yield: 52.0%

3-Bromopropionic acid (590-92-1) + saccharin sodium salt (128-44-9) → 3-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)propanoic acid (83747-21-1)

Guidance literature:

In N,N-dimethyl-formamide; at 135 ℃; for 8h;

DOI:10.1021/jm00356a023

Reference yield:

chloropropionic acid (107-94-8) + saccharin (81-07-2) → 3-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)propanoic acid (83747-21-1)

Guidance literature:

saccharin; With sodium methylate; In methanol; for 0.5h; Reflux;

chloropropionic acid; at 110 ℃; for 3h; Sealed tube;

DOI:10.1016/j.bmcl.2020.127067

upstream raw materials:

3-Bromopropionic acid

saccharin sodium salt

2-(2'-Ethoxycarbonylethyl)-saccharin

saccharin