3-Piperazin-1-YL-1,2-benzisoxazole

Base Information

• Chemical Name: 3-Piperazin-1-YL-1,2-benzisoxazole
• CAS No.: 87691-89-2
• Molecular Formula: C11H13N3O
• Molecular Weight: 203.244
• Hs Code.: 2934999090
• European Community (EC) Number: 677-199-1
• ChEMBL ID: CHEMBL331092
• DSSTox Substance ID: DTXSID80530597
• Wikidata: Q72500099
• Mol file: 87691-89-2.mol

Synonyms:87691-89-2;3-PIPERAZIN-1-YL-1,2-BENZISOXAZOLE;3-(Piperazin-1-yl)benzo[d]isoxazole;3-(1-Piperazinyl)-1,2-benzisoxazole;3-(Piperazin-1-Yl)-1,2-Benzoxazole;3-piperazin-1-yl-1,2-benzoxazole;3-(1-Piperazino)-1,2-benzisoxazole;MFCD08060968;CHEMBL1203222;SCHEMBL194219;CHEMBL331092;DTXSID80530597;ZDFQBFVFCPABKQ-UHFFFAOYSA-N;3-piperazin-1-yl-benzo[d]isoxazole;BDBM50367317;4(1,2-benzisoxazol-3-yl)piperazine;4-(1,2-benzisoxazol-3-yl)piperazine;AKOS005258112;PS-5423;4- (1,2-benzisoxazol-3-yl)piperazine;AC-26265;CS-0314492;3-Piperazin-1-yl-1,2-benzisoxazole, AldrichCPR;3-(Piperazin-1-yl)-1,2-benzisoxazole (>90%);A842341;4-Isoxazolecarboxylic acid, 5-methyl-3-(4-methylphenyl)-, methyl ester

Chemical Property of 3-Piperazin-1-YL-1,2-benzisoxazole

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 74-76℃
• Refractive Index: 1.608
• Boiling Point: 387.818 °C at 760 mmHg
• PKA: 8.48±0.10(Predicted)
• Flash Point: 188.346 °C
• PSA: 41.30000
• Density: 1.211 g/cm³
• LogP: 1.63120
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), DMSO (Slightly, Sonicated)
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 203.105862047
• Heavy Atom Count: 15
• Complexity: 218

Purity/Quality:

99% ^*data from raw suppliers

3-(Piperazin-1-yl)-1,2-benzisoxazole(>90%) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1)C2=NOC3=CC=CC=C32
• Uses: 3-(Piperazin-1-yl)-1,2-benzisoxazole is a useful reagent for the preparation of [(azaheterocyclyl)thiazolyl] heteroaryl ketones as vanin-1 inhibitors.

Technology Process of 3-Piperazin-1-YL-1,2-benzisoxazole

There total 9 articles about 3-Piperazin-1-YL-1,2-benzisoxazole 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-chlorophenyl)(piperazin-1-yl)methanone oxime → 4(1,2-benzisoxazol-3-yl)piperazine (87691-89-2)

Guidance literature:

With potassium hydroxide; In 1,4-dioxane; water; at 120 ℃; for 4h; Solvent; Temperature; Time; Sealed tube;

DOI:10.1016/j.ejmech.2014.09.043

Reference yield:

piperazine (110-85-0) + 3-chlorobenzisoxazole (16263-52-8) → 4(1,2-benzisoxazol-3-yl)piperazine (87691-89-2)

Guidance literature:

at 125 ℃; for 24h;

DOI:10.1021/jm00153a010

Reference yield:

salicylhydroxamic acid (89-73-6) → 4(1,2-benzisoxazol-3-yl)piperazine (87691-89-2)

Guidance literature:

Multi-step reaction with 3 steps

1: carbonyldiimidazole / tetrahydrofuran / Heating

2: 81 percent / POCl₃, Et₃N / 16 h / Heating

3: 24 h / 125 °C

With triethylamine; 1,1'-carbonyldiimidazole; trichlorophosphate; In tetrahydrofuran;

DOI:10.1021/jm00153a010

upstream raw materials:

piperazine

3-chlorobenzisoxazole

1,2-benz-4-isooxazolin-3-one

salicylhydroxamic acid

Downstream raw materials:

(4-(benzo[d]isoxazol-3-yl)piperazin-1-yl)(4-methyl-3-(pyridin-2-ylethynyl)phenyl)methanone

3-(4-{[3-(pyridin-2-ylethynyl)-4-(trifluoromethyl)phenyl]carbonyl}piperazin-1-yl)-1,2-benzisoxazole