4-Bromo-3-methyl-isoquinoline

Base Information

• Chemical Name: 4-Bromo-3-methyl-isoquinoline
• CAS No.: 133100-87-5
• Molecular Formula: C10H8BrN
• Molecular Weight: 222.084
• Hs Code.: 2933499090
• DSSTox Substance ID: DTXSID60396294
• Wikidata: Q82196929
• Mol file: 133100-87-5.mol

Synonyms:4-bromo-3-methylisoquinoline;4-bromo-3-methyl-isoquinoline;133100-87-5;Isoquinoline, 4-bromo-3-methyl-;SCHEMBL112386;isoquinoline,4-bromo-3-methyl-;DTXSID60396294;GAGBZCVLKGZXFY-UHFFFAOYSA-N;MFCD05981996;SB32853;CS-0218026;FT-0708561;EN300-97945

Chemical Property of 4-Bromo-3-methyl-isoquinoline

Chemical Property:

• PSA: 12.89000
• LogP: 3.30570
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 220.98401
• Heavy Atom Count: 12
• Complexity: 160

Purity/Quality:

97% ^*data from raw suppliers

4-Bromo-3-methylisoquinoline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C2=CC=CC=C2C=N1)Br

Technology Process of 4-Bromo-3-methyl-isoquinoline

There total 1 articles about 4-Bromo-3-methyl-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: 42.0%

3-methylisoquinoline (1125-80-0) → 4-bromo-3-methylisoquinoline (133100-87-5)

Guidance literature:

With hydrogen bromide; bromine; for 6.5h; Heating;

DOI:10.1021/jo00008a042

Reference yield: 67.0%

4-cyano-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoic acid methyl ester + 4-bromo-3-methylisoquinoline (133100-87-5) → 4-cyano-3-(3-methyl-isoquinolin-4-yl)-benzoic acid methyl ester (1254163-63-7)

Guidance literature:

With potassium phosphate; In 1,4-dioxane; water; at 100 ℃; for 4h;

Reference yield: 64.0%

4-bromo-3-methylisoquinoline (133100-87-5) → 4-cyano-3-methyl-isoquinoline (161468-32-2)

Guidance literature:

With 1-methyl-pyrrolidin-2-one; dicyanozinc; tetrakis(triphenylphosphine) palladium⁽⁰⁾; at 105 ℃; for 27h;

upstream raw materials:

3-methylisoquinoline

Downstream raw materials:

4-cyano-3-methyl-isoquinoline

4-cyano-3-(3-methyl-isoquinolin-4-yl)-benzoic acid methyl ester

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