tert-Butyl 4-(benzo[d]isothiazol-3-yl)piperazine-1-carboxylate

Base Information

• Chemical Name: tert-Butyl 4-(benzo[d]isothiazol-3-yl)piperazine-1-carboxylate
• CAS No.: 131779-46-9
• Molecular Formula: C₁₆H₂₁N₃O₂S
• Molecular Weight: 319.428
• DSSTox Substance ID: DTXSID60567780
• Wikidata: Q82453790
• Mol file: 131779-46-9.mol

Synonyms:131779-46-9;tert-Butyl 4-(benzo[d]isothiazol-3-yl)piperazine-1-carboxylate;tert-butyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate;SVEGEVBKWFQUFE-UHFFFAOYSA-N;SCHEMBL10469604;DTXSID60567780;1,1-Dimethylethyl 4-(1,2-Benzisothiazol-3-yl)-1-piperazinecarboxylate;AKOS015911522;1,1-DIMETHYLETHYL 4-(1,2-BENZISOTHIAZOLE-3-YL)-1-PIPERAZINECARBOXYLATE;1-Boc-4-(Benzo[d]isothiazol-3-yl)piperazine;EN300-336287;tert-Butyl4-(benzo[d]isothiazol-3-yl)piperazine-1-carboxylate;1-Piperazinecarboxylicacid,4-(1,2-benzisothiazol-3-yl)-,1,1-dimethylethyl ester

Chemical Property of tert-Butyl 4-(benzo[d]isothiazol-3-yl)piperazine-1-carboxylate

Chemical Property:

• PSA: 73.91000
• LogP: 3.35630
• Solubility.: DCM
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 319.13544809
• Heavy Atom Count: 22
• Complexity: 405

Purity/Quality:

97% ^*data from raw suppliers

4-(1,2-Benzisothiazol-3-yl)-1-piperazinecarboxylicAcid1,1-DimethylethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=NSC3=CC=CC=C32
• Uses: 4-(1,2-Benzisothiazol-3-yl)-1-piperazinecarboxylic Acid 1,1-Dimethylethyl Ester is an intermediate in the synthesis of Ziprasidone (Z485010) related compounds.

Technology Process of tert-Butyl 4-(benzo[d]isothiazol-3-yl)piperazine-1-carboxylate

There total 3 articles about tert-Butyl 4-(benzo[d]isothiazol-3-yl)piperazine-1-carboxylate 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: 89.0%

di-tert-butyl dicarbonate (24424-99-5) + 3-(1-piperazinyl)-1,2-benzisothiazole (87691-87-0) → 1,1-dimethylethyl 4-(1,2-benzisothiazol-3-yl)-1-piperazinecarboxylate (131779-46-9)

Guidance literature:

In dichloromethane; at 0 - 20 ℃; for 3h;

DOI:10.1021/jm00115a024

Reference yield: 73.0%

3-hydroxy-4-(4-boc-piperazinyl)-1,2,5-thiadiazole + 2-(trimethylsilyl)phenyl trifluoromethanesulfonate (88284-48-4) → 1,1-dimethylethyl 4-(1,2-benzisothiazol-3-yl)-1-piperazinecarboxylate (131779-46-9)

Guidance literature:

With cesium fluoride; In tetrahydrofuran; regioselective reaction; Inert atmosphere;

DOI:10.1021/acs.orglett.5b02347

Reference yield:

4-(4-chloro-[1,2,5]thiadiazol-3-yl)piperazine-1-carboxylic acid tert-butyl ester (291748-19-1) → 1,1-dimethylethyl 4-(1,2-benzisothiazol-3-yl)-1-piperazinecarboxylate (131779-46-9)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium hydroxide / water; dimethyl sulfoxide / 4 h / Inert atmosphere; Reflux

2: cesium fluoride / tetrahydrofuran / Inert atmosphere

With cesium fluoride; potassium hydroxide; In tetrahydrofuran; water; dimethyl sulfoxide;

DOI:10.1021/acs.orglett.5b02347

upstream raw materials:

di-tert-butyl dicarbonate

3-(1-piperazinyl)-1,2-benzisothiazole

2-(trimethylsilyl)phenyl trifluoromethanesulfonate

4-(4-chloro-[1,2,5]thiadiazol-3-yl)piperazine-1-carboxylic acid tert-butyl ester

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