(2-Methyl-4-(N-methylsulfamoyl)phenyl)boronic acid

Base Information

• Chemical Name: (2-Methyl-4-(N-methylsulfamoyl)phenyl)boronic acid
• CAS No.: 1152274-62-8
• Molecular Formula: C8H12BNO4S
• Molecular Weight: 229.065
• Hs Code.: 2935909099
• European Community (EC) Number: 800-967-6
• DSSTox Substance ID: DTXSID90681589
• Wikidata: Q82605679
• Mol file: 1152274-62-8.mol

Synonyms:1152274-62-8;(2-Methyl-4-(N-methylsulfamoyl)phenyl)boronic acid;2-Methyl-4-(N-methylsulfamoyl)phenylboronic acid;[2-methyl-4-(methylsulfamoyl)phenyl]boronic acid;SCHEMBL2905511;DTXSID90681589;CWB27462;MFCD13195666;AKOS015842340;SB79732;BS-19460;CS-0175822;(2-Methyl-4-(N-methylsulfamoyl)phenyl)boronicacid;A893916

Chemical Property of (2-Methyl-4-(N-methylsulfamoyl)phenyl)boronic acid

Chemical Property:

• PSA: 95.01000
• LogP: 0.05460
• Storage Temp.: 2-8°C
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 229.0580092
• Heavy Atom Count: 15
• Complexity: 300

Purity/Quality:

97% ^*data from raw suppliers

(2-Methyl-4-(N-methylsulfamoyl)phenyl)boronicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B(C1=C(C=C(C=C1)S(=O)(=O)NC)C)(O)O

Technology Process of (2-Methyl-4-(N-methylsulfamoyl)phenyl)boronic acid

There total 2 articles about (2-Methyl-4-(N-methylsulfamoyl)phenyl)boronic acid 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: 18.0%

4-bromo-N,3-dimethylbenzenesulfonamide (923148-87-2) → (2-methyl-4-(N-methylsulfamoyl)phenyl)boronic acid (1152274-62-8)

Guidance literature:

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium acetate; bis(pinacol)diborane; In 1,4-dioxane; at 100 ℃; Schlenk technique; Inert atmosphere;

Reference yield:

4-bromo-3-methylbenzenesulfonyl chloride (72256-93-0) → (2-methyl-4-(N-methylsulfamoyl)phenyl)boronic acid (1152274-62-8)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / tetrahydrofuran; dichloromethane / 0 °C

2: potassium acetate; bis(pinacol)diborane; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂ / 1,4-dioxane / 100 °C / Schlenk technique; Inert atmosphere

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium acetate; triethylamine; bis(pinacol)diborane; In tetrahydrofuran; 1,4-dioxane; dichloromethane;

Reference yield: 91.0%

5-amino-2-bromopyrazine (59489-71-3) + (2-methyl-4-(N-methylsulfamoyl)phenyl)boronic acid (1152274-62-8) → 4-(5-aminopyrazin-2-yl)-N,3-dimethylbenzenesulfonamide (1612287-91-8)

Guidance literature:

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; caesium carbonate; In 1,4-dioxane; at 100 ℃; for 3h; Schlenk technique; Inert atmosphere;

upstream raw materials:

4-bromo-3-methylbenzenesulfonyl chloride

4-bromo-N,3-dimethylbenzenesulfonamide

Downstream raw materials:

4-(5-aminopyrazin-2-yl)-N,3-dimethylbenzenesulfonamide

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