Perafensine

Base Information

• Chemical Name: Perafensine
• CAS No.: 72444-62-3
• Molecular Formula: C19H19 N3
• Molecular Weight: 289.38
• UNII: WU6989IN6X
• DSSTox Substance ID: DTXSID40222744
• Nikkaji Number: J19.075F
• Wikipedia: Perafensine
• Wikidata: Q19598508
• NCI Thesaurus Code: C66349
• ChEMBL ID: CHEMBL2106980
• Mol file: 72444-62-3.mol

Synonyms:Perafensine;72444-62-3;1-phenyl-3-piperazin-1-ylisoquinoline;Perafensine [INN];UNII-WU6989IN6X;1-Phenyl-3-(1-piperazinyl)isoquinoline;WU6989IN6X;HR 459;SCHEMBL2110463;CHEMBL2106980;DTXSID40222744;1-Phenyl-3-(1-piperazinyl)-isoquinoline;Q19598508

Chemical Property of Perafensine

Chemical Property:

• Vapor Pressure: 2.87E-10mmHg at 25°C
• Melting Point: 107-108 °C
• Boiling Point: 503.6°C at 760 mmHg
• PKA: 8.60±0.10(Predicted)
• Flash Point: 258.4°C
• PSA: 28.16000
• Density: 1.155g/cm³
• LogP: 3.70520
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 289.157897619
• Heavy Atom Count: 22
• Complexity: 347

Purity/Quality:

PERAFENSINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1)C2=CC3=CC=CC=C3C(=N2)C4=CC=CC=C4

Technology Process of Perafensine

There total 5 articles about Perafensine 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: 83.0%

4-Chloro-1-phenyl-3-piperazinoisoquinoline (120285-02-1) → 1-Phenyl-3-piperazinoisoquinoline (72444-62-3)

Guidance literature:

With ammonia; hydrogen; palladium on activated charcoal; In methanol; for 12h; under 750.06 Torr; Ambient temperature;

DOI:10.1055/s-1988-27670

Reference yield:

1-phenyl-1,4-dihydro-3(2H)-isoquinolinone (17507-05-0) → 1-Phenyl-3-piperazinoisoquinoline (72444-62-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 76 percent / PCl₅ / 2 h / 115 - 120 °C

2: 84 percent / bis-(2-methoxy-ethyl) ether / 17 h / 160 °C

3: 83 percent / H₂, NH₃ / 10percent Pd/C / methanol / 12 h / 750.06 Torr / Ambient temperature

With phosphorus pentachloride; ammonia; hydrogen; palladium on activated charcoal; In methanol; diethylene glycol dimethyl ether;

DOI:10.1055/s-1988-27670

Reference yield:

3,4-Dichloro-1-phenylisoquinoline (120285-00-9) → 1-Phenyl-3-piperazinoisoquinoline (72444-62-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 84 percent / bis-(2-methoxy-ethyl) ether / 17 h / 160 °C

2: 83 percent / H₂, NH₃ / 10percent Pd/C / methanol / 12 h / 750.06 Torr / Ambient temperature

With ammonia; hydrogen; palladium on activated charcoal; In methanol; diethylene glycol dimethyl ether;

DOI:10.1055/s-1988-27670

upstream raw materials:

4-Chloro-1-phenyl-3-piperazinoisoquinoline

1-phenyl-1,4-dihydro-3(2H)-isoquinolinone

3,4-Dichloro-1-phenylisoquinoline

3-Chloro-4-dimethylaminomethylene-1,4-dihydroisoquinoline

Downstream raw materials:

1-(4-fluoro-phenyl)-4-[4-(1-phenyl-isoquinolin-3-yl)-piperazin-1-yl]-butan-1-one

Refernces