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

Base Information

• Chemical Name: 3-(1-Piperazinyl)-1,2-benzisothiazole
• CAS No.: 87691-87-0
• Molecular Formula: C11H13N3S
• Molecular Weight: 219.31
• Hs Code.: 29349990
• European Community (EC) Number: 618-048-1
• UNII: 59D8RAT1F9
• DSSTox Substance ID: DTXSID70236556
• Nikkaji Number: J808.554D
• Wikidata: Q27261694
• ChEMBL ID: CHEMBL1154
• Mol file: 87691-87-0.mol

Synonyms:3-(1-Piperazinyl)-1,2-benzisothiazole;87691-87-0;3-(piperazin-1-yl)benzo[d]isothiazole;3-Piperazin-1-yl-benzo[d]isothiazole;3-piperazin-1-yl-1,2-benzothiazole;BITP;1,2-Benzisothiazole, 3-(1-piperazinyl)-;MFCD04117970;3-(piperazin-1-yl)-1,2-benzothiazole;N-(3-Benzisothiazolyl)piperazine;3-(1-Piperazinyl)benzisothiazole;3-PIPERAZIN-1-YL-1,2-BENZISOTHIAZOLE;3-Piperazin-1-yl-benzo(d)isothiazole;3-(Piperazin-1-yl)benzo(d)isothiazole;CHEMBL1154;UNII-59D8RAT1F9;ID-11614;MJ-14069;59D8RAT1F9;3-Piperazino-1,2-benzisothiazole;ID11614;3-PIPERAZIN-1-YLBENZO[D]ISOTHIAZOLE;Ziprasidone hydrochloride monohydrate specified impurity A [EP];3-piperazinylbenzo[d]isothiazole;3-Piperazinyl-1,2-benzisothiazole;4-(1,2-BENZISOTHIAZOL-3-YL)-1-PIPERAZINE;Benzisothiazylpiperazine;ZIPRASIDONE (M5);piperazinyl benzoisothiazole;N-benzisothiazolylpiperazine;3-piperazinyl-benzisothiazole;SCHEMBL250876;LURASIDONE METABOLITE M1;N-(3benzoisothiazolyl)piperazine;3-piperazin-1-yl-benzisothiazole;DTXSID70236556;3-piperazinyl-1,2-benzisothiazol;CHEBI:191681;KRDOFMHJLWKXIU-UHFFFAOYSA-N;N-(3-benzoisothiazolyl)piperazine;N-(3-benzisothiazolyl) piperazine;N-(3-benzisothiazolyl)-piperazine;3-piperazinylbenzo [d] isothiazole;BCP17556;BDBM50007695;STK347701;AKOS000301991;AB20773;AC-1868;CCG-275122;CS-W010470;DS-1936;GF-0131;3-(1-piperazinyl)-I,2-benzisothiazole;4-(1,2-benzisothiazol-3-yl)piperazine;N-(1,2-benzisothiazol-3-yl)piperazine;1-(1,2-benzoisothiazol-3-yl)piperazine;4-(1,2-benzisothiazole-3-yl)piperazine;1-(1,2-benzisothiazol-3-yl) piperazine;4-(1,2-benzisothiazol-3-yl)-piperazine;SY047003;1-(1,2-benzoisothiazol- 3-yl)piperazine;AM20060794;BB 0216394;FT-0601156;FT-0650663;P2064;3-(1,2-Benzisothiazol-3-YL)-1-Piperazine;1-(1,2-BENZISOTHIAZOL-3-YL)PIPERAZINE;BENZISOTHIAZOLE-3-YL-PIPERAZINE (BITP);EN300-230853;A1-00278;W-205602;Q27261694;F0001-2180;Z228587258;3-(1-Piperazinyl)-1,2-benzisothiazole, >=98% (HPLC);ZIPRASIDONE MESILATE TRIHYDRATE IMPURITY A [EP IMPURITY];ZIPRASIDONE HYDROCHLORIDE MONOHYDRATE IMPURITY A [EP IMPURITY]

Chemical Property of 3-(1-Piperazinyl)-1,2-benzisothiazole

Chemical Property:

• Vapor Pressure: 0.000323mmHg at 25°C
• Melting Point: 89.0 to 93.0 °C
• Refractive Index: 1.655
• Boiling Point: 320.2 °C at 760 mmHg
• PKA: 8.52±0.10(Predicted)
• Flash Point: 147.4 °C
• PSA: 56.40000
• Density: 1.256 g/cm³
• LogP: 2.09970
• Storage Temp.: 2-8°C
• Solubility.: soluble in Methanol
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 219.08301860
• Heavy Atom Count: 15
• Complexity: 218

Purity/Quality:

99% ^*data from raw suppliers

3-(1-Piperazinyl)-1,2-benzisothiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,T
• Statements: 25-36/38
• Safety Statements: 26-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1)C2=NSC3=CC=CC=C32
• Uses: 3-(1-Piperazinyl)-1,2-benzisothiazole is a reagent used to synthesize Ziprasidione

Technology Process of 3-(1-Piperazinyl)-1,2-benzisothiazole

There total 15 articles about 3-(1-Piperazinyl)-1,2-benzisothiazole 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: 85.0%

piperazine (110-85-0) + 3-chloro-1,2-benzisothiazole (7716-66-7) → 3-(1-piperazinyl)-1,2-benzisothiazole (87691-87-0)

Guidance literature:

In ethanol; at 80 ℃; for 36h;

DOI:10.1016/j.bmc.2014.10.016

Reference yield: 71.0%

3-[bis(hydroxyethyl)]amino-1,2-benzisothiazole (1384511-83-4) → 3-(1-piperazinyl)-1,2-benzisothiazole (87691-87-0)

Guidance literature:

3-[bis(hydroxyethyl)]amino-1,2-benzisothiazole; With methanesulfonyl chloride; triethylamine; In methanol; acetonitrile; at 0 - 20 ℃;

With ammonium hydroxide; Reflux;

Reference yield: 70.0%

piperazine (110-85-0) + 3-[(2-cyanophenyl)thio]-1,2-benzisothiazole (190970-00-4) → 3-(1-piperazinyl)-1,2-benzisothiazole (87691-87-0)

Guidance literature:

In methanol; isopropyl alcohol;

upstream raw materials:

piperazine

3-chloro-1,2-benzisothiazole

2,2'-dithiodibenzoic acid dichloride

1,2-benzisothiazolin-3-one

Downstream raw materials:

ziprazidone

Perospirone

5-(2-(4-(1,2-benzisothiazole-3-yl)-1-piperazinyl)-1-hydroxyethyl)-6-chloro-1,3-dihydro-2H-indole-2-one

5-(2-(4-(1,2-benzisothiazole-3-yl)-1-piperazinyl)-1-oxoethyl)-6-chloro-1,3-dihydro-2H-indole-2-one

Refernces

• 1、 -. "A key intermediate for the preparation of ziprasidone". . . Retrieved 2018/04/03.
• 2、 -. "Aralkylpiperidine (or piperazinecarboxylic) and its derivatives used for treating hypercalcemia schinzopherenia". Paragraph 0116. . Retrieved 2018/12/01.