2-[2-(1-piperidinyl)ethyl]-1,2-benzisothiazol-3(2H)-one

Base Information

• Chemical Name: 2-[2-(1-piperidinyl)ethyl]-1,2-benzisothiazol-3(2H)-one
• CAS No.: 69577-09-9
• Molecular Formula: C14H18 N2 O S
• Molecular Weight: 262.376
• European Community (EC) Number: 274-048-8
• ChEMBL ID: CHEMBL46588
• DSSTox Substance ID: DTXSID30219840
• Nikkaji Number: J318.007G
• Wikidata: Q83096861
• Mol file: 69577-09-9.mol

Synonyms:69577-09-9;2-[2-(1-piperidinyl)ethyl]-1,2-benzisothiazol-3(2H)-one;EINECS 274-048-8;2-(2-(1-Piperidinyl)ethyl)-1,2-benzisothiazol-3(2H)-one;CHEMBL46588;SCHEMBL11348382;DTXSID30219840;CVYVBEZFLKAOSJ-UHFFFAOYSA-N;NS00036895

Chemical Property of 2-[2-(1-piperidinyl)ethyl]-1,2-benzisothiazol-3(2H)-one

Chemical Property:

• Vapor Pressure: 2.92E-07mmHg at 25°C
• Boiling Point: 420°C at 760 mmHg
• Flash Point: 207.8°C
• PSA: 53.48000
• Density: 1.21g/cm³
• LogP: 2.48680
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 262.11398438
• Heavy Atom Count: 18
• Complexity: 304

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(CC1)CCN2C(=O)C3=CC=CC=C3S2

Technology Process of 2-[2-(1-piperidinyl)ethyl]-1,2-benzisothiazol-3(2H)-one

There total 2 articles about 2-[2-(1-piperidinyl)ethyl]-1,2-benzisothiazol-3(2H)-one 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:

2,2'-dithiodibenzoic acid dichloride (19602-82-5) → 2-(2-piperidin-1-yl-ethyl)-benzo[d]isothiazol-3-one (69577-09-9)

Guidance literature:

Multi-step reaction with 2 steps

1: Cl₂ / CCl₄

2: CCl₄ / 3 h / Ambient temperature

With chlorine; In tetrachloromethane;

DOI:10.1021/jm00149a021

Reference yield:

1-(2-aminoethyl)piperidine (27578-60-5) + 2-chlorosulfenylbenzoyl chloride (3950-02-5) → 2-(2-piperidin-1-yl-ethyl)-benzo[d]isothiazol-3-one (69577-09-9)

Guidance literature:

In tetrachloromethane; for 3h; Yield given; Ambient temperature;

DOI:10.1021/jm00149a021

Reference yield: 60.0%

2-(2-piperidin-1-yl-ethyl)-benzo[d]isothiazol-3-one (69577-09-9) → Thiosulfuric acid S-[2-(2-piperidin-1-yl-ethylcarbamoyl)-phenyl] ester (98516-25-7)

Guidance literature:

With sodium hydrogensulfite;

DOI:10.1016/S0040-4039(00)98330-8

upstream raw materials:

1-(2-aminoethyl)piperidine

2-chlorosulfenylbenzoyl chloride

2,2'-dithiodibenzoic acid dichloride

Downstream raw materials:

Thiosulfuric acid S-[2-(2-piperidin-1-yl-ethylcarbamoyl)-phenyl] ester

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