1-Bromo-4-chloroisoquinoline

Base Information

• Chemical Name: 1-Bromo-4-chloroisoquinoline
• CAS No.: 925890-48-8
• Molecular Formula: C9H5BrClN
• Molecular Weight: 242.502
• DSSTox Substance ID: DTXSID50590582
• Wikidata: Q82484229

Synonyms:1-Bromo-4-chloroisoquinoline;925890-48-8;SCHEMBL17026767;DTXSID50590582;MFCD08437045;AKOS022173803;DS-5972;A860042

Chemical Property of 1-Bromo-4-chloroisoquinoline

Chemical Property:

• PSA: 12.89000
• LogP: 3.65070
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 240.92939
• Heavy Atom Count: 12
• Complexity: 165

Purity/Quality:

97% ^*data from raw suppliers

1-Bromo-4-chloroisoquinoline 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=CN=C2Br)Cl

Technology Process of 1-Bromo-4-chloroisoquinoline

There total 2 articles about 1-Bromo-4-chloroisoquinoline 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%

4--chloroisoquinoline N--oxide → 1--bromo-4-chloroisoquinoline (925890-48-8)

Guidance literature:

4--chloroisoquinoline N--oxide; With tetrabutylammomium bromide; In dichloromethane; at 20 ℃; for 0.166667h; Inert atmosphere; Molecular sieve;

With p-toluenesulfonylanhydride; In dichloromethane; at 20 ℃; regioselective reaction; Inert atmosphere;

DOI:10.1021/ol3034675

Reference yield:

4-chloroisoquinoline (1532-91-8) → 1--bromo-4-chloroisoquinoline (925890-48-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 14 h / 0 - 20 °C

2.1: tetrabutylammomium bromide / dichloromethane / 0.17 h / 20 °C / Inert atmosphere; Molecular sieve

2.2: 20 °C / Inert atmosphere

With tetrabutylammomium bromide; 3-chloro-benzenecarboperoxoic acid; In dichloromethane;

DOI:10.1021/ol3034675

upstream raw materials:

4-chloroisoquinoline

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