6-(4-Methylbenzene-1-sulfonyl)-9-phenyl-9H-purine

Base Information

• Chemical Name: 6-(4-Methylbenzene-1-sulfonyl)-9-phenyl-9H-purine
• CAS No.: 62141-41-7
• Molecular Formula: C18H14N4O2S
• Molecular Weight: 350.401
• DSSTox Substance ID: DTXSID00488768
• Wikidata: Q82331640
• Mol file: 62141-41-7.mol

Synonyms:62141-41-7;9-Phenyl-6-tosyl-9H-purine;6-(4-Methylbenzene-1-sulfonyl)-9-phenyl-9H-purine;DTXSID00488768

Chemical Property of 6-(4-Methylbenzene-1-sulfonyl)-9-phenyl-9H-purine

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 350.08374688
• Heavy Atom Count: 25
• Complexity: 550

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)C2=NC=NC3=C2N=CN3C4=CC=CC=C4

Technology Process of 6-(4-Methylbenzene-1-sulfonyl)-9-phenyl-9H-purine

There total 4 articles about 6-(4-Methylbenzene-1-sulfonyl)-9-phenyl-9H-purine 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%

sodium 4-methylbenzenesulfinate (824-79-3) + 6-thiocyanato-9-phenyl-9H-purine (190263-13-9) → 6-(p-toluenesulfonyl)-9-phenyl-9H-purine (62141-41-7)

Guidance literature:

In N,N-dimethyl-formamide; for 0.5h; Ambient temperature;

DOI:10.3987/COM-97-7740

Reference yield: 21.0%

P-toluenesulfonyl cyanide (19158-51-1) + 6-mercapto-9-phenyl-9H-purine → 6-(p-toluenesulfonyl)-9-phenyl-9H-purine (62141-41-7) + 6-thiocyanato-9-phenyl-9H-purine (190263-13-9)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; for 2h; Ambient temperature;

DOI:10.3987/COM-97-7740

Reference yield:

6-mercapto-9-phenyl-9H-purine → 6-(p-toluenesulfonyl)-9-phenyl-9H-purine (62141-41-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 59 percent / 60percent NaH (in oil) / tetrahydrofuran / 2 h / Ambient temperature

2: 85 percent / dimethylformamide / 0.5 h / Ambient temperature

With sodium hydride; In tetrahydrofuran; N,N-dimethyl-formamide;

DOI:10.3987/COM-97-7740

upstream raw materials:

P-toluenesulfonyl cyanide

sodium 4-methylbenzenesulfinate

6-thiocyanato-9-phenyl-9H-purine

Downstream raw materials:

9-phenyl-9H-purine-6-carbonitrile