3-(Piperazin-1-yl)isoquinoline

Base Information

• Chemical Name: 3-(Piperazin-1-yl)isoquinoline
• CAS No.: 82117-35-9
• Molecular Formula: C13H15 N3
• Molecular Weight: 213.28
• DSSTox Substance ID: DTXSID60515544
• Nikkaji Number: J3.556.626K
• Wikidata: Q82376465
• Mol file: 82117-35-9.mol

Synonyms:3-(piperazin-1-yl)isoquinoline;82117-35-9;3-piperazin-1-ylisoquinoline;3-(piperazin-1-yl)-isoquinoline;1-(3-isoquinolinyl)piperazine;SCHEMBL1479055;DTXSID60515544;PJPJVTSCAFZBGN-UHFFFAOYSA-N;CS-0259063;EN300-722282

Chemical Property of 3-(Piperazin-1-yl)isoquinoline

Chemical Property:

• Vapor Pressure: 3.47E-07mmHg at 25°C
• Melting Point: 95-96 °C
• Refractive Index: 1.628
• Boiling Point: 417.7°C at 760 mmHg
• PKA: 8.63±0.10(Predicted)
• Flash Point: 206.4°C
• PSA: 28.16000
• Density: 1.152g/cm³
• LogP: 2.03820
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 213.126597491
• Heavy Atom Count: 16
• Complexity: 225

Purity/Quality:

99% ^*data from raw suppliers

3-(1-PIPERAZINYL)ISOQUINOLINE 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

Technology Process of 3-(Piperazin-1-yl)isoquinoline

There total 3 articles about 3-(Piperazin-1-yl)isoquinoline 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: 93.0%

piperazine (110-85-0) + 3-chloroisoquinoline (19493-45-9) → 3-(piperazin-1-yl)-isoquinoline (82117-35-9)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 2-dicyclohexylphosphino-2′,6′-di-i-propoxy-1,1′-biphenyl; sodium t-butanolate; In 1,4-dioxane; at 100 ℃; for 0.166667h;

DOI:10.1021/acs.orglett.6b02591

Reference yield:

isoquinolin-3-amine (25475-67-6) + chloroethylamine (689-98-5) → 3-(piperazin-1-yl)-isoquinoline (82117-35-9)

Guidance literature:

Reference yield:

tert-butyl 4-(isoquinolin-3-yl)piperazine-1-carboxylate (1042986-15-1) → 3-(piperazin-1-yl)-isoquinoline (82117-35-9)

Guidance literature:

With trifluoroacetic acid; In dichloromethane;

DOI:10.1016/j.bmcl.2008.06.057

upstream raw materials:

isoquinolin-3-amine

chloroethylamine

piperazine

3-chloroisoquinoline

Downstream raw materials:

3-(4-[4,4-bis-(4-Fluorophenyl)-butyl]-piperazin-1-yl)-isoquinoline

3-(4-(4-Methoxybenzoyl)-piperazin-1-yl)-isoquinoline

Cinuperone

C₃₁H₂₉N₅O₂

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