9-benzyl-2-chloro-N-(4-methylsulfonylphenyl)purin-6-amine

Base Information

• Chemical Name: 9-benzyl-2-chloro-N-(4-methylsulfonylphenyl)purin-6-amine
• CAS No.: 125802-56-4
• Molecular Formula: C19H16 Cl N5 O2 S
• Molecular Weight: 413.8806
• UNII: 95KFD8HXX9
• ChEMBL ID: CHEMBL417662
• DSSTox Substance ID: DTXSID20925286
• Nikkaji Number: J294.149J
• Wikidata: Q82899584
• Mol file: 125802-56-4.mol

Synonyms:125802-56-4;9-Benzyl-2-chloro-N-(4-(methylsulfonyl)phenyl)-9H-purin-6-amine;9H-Purin-6-amine, 2-chloro-N-(4-(methylsulfonyl)phenyl)-9-(phenylmethyl)-;9H-Purin-6-amine, 2-chloro-N-[4-(methylsulfonyl)phenyl]-9-(phenylmethyl)-;9-benzyl-2-chloro-N-(4-methylsulfonylphenyl)purin-6-amine;95KFD8HXX9;CHEMBL417662;DTXSID20925286;9-Benzyl-2-chloro-N-[4-(methanesulfonyl)phenyl]-9H-purin-6-amine;2-Chloro-N-[4-(methylsulfonyl)phenyl]-9-(phenylmethyl)-9H-purin-6-amine

Chemical Property of 9-benzyl-2-chloro-N-(4-methylsulfonylphenyl)purin-6-amine

Chemical Property:

• Vapor Pressure: 1.34E-15mmHg at 25°C
• Boiling Point: 626.2°Cat760mmHg
• Flash Point: 332.5°C
• Density: 1.46g/cm³
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 413.0713236
• Heavy Atom Count: 28
• Complexity: 616

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)C1=CC=C(C=C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)CC4=CC=CC=C4

Technology Process of 9-benzyl-2-chloro-N-(4-methylsulfonylphenyl)purin-6-amine

There total 3 articles about 9-benzyl-2-chloro-N-(4-methylsulfonylphenyl)purin-6-amine 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: 78.0%

(9-Benzyl-2-chloro-9H-purin-6-yl)-(4-methylsulfanyl-phenyl)-amine (125802-48-4) → (9-Benzyl-2-chloro-9H-purin-6-yl)-(4-methanesulfonyl-phenyl)-amine (125802-56-4)

Guidance literature:

With dihydrogen peroxide; acetic anhydride; acetic acid; for 1h; Heating;

DOI:10.1021/jm00167a012

Reference yield:

4-(methylthio)aniline hydrochloride (39870-00-3) → (9-Benzyl-2-chloro-9H-purin-6-yl)-(4-methanesulfonyl-phenyl)-amine (125802-56-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 17 percent / 2,4,6-collidine / ethanol; H₂O / 5 h / Heating

2: 78 percent / acetic anhydride, acetic acid, hydrogen peroxide / 1 h / Heating

With 2,4,6-trimethyl-pyridine; dihydrogen peroxide; acetic anhydride; acetic acid; In ethanol; water;

DOI:10.1021/jm00167a012

Reference yield:

9-benzyl-2,6-dichloro-9H-purine (79064-26-9) → (9-Benzyl-2-chloro-9H-purin-6-yl)-(4-methanesulfonyl-phenyl)-amine (125802-56-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 17 percent / 2,4,6-collidine / ethanol; H₂O / 5 h / Heating

2: 78 percent / acetic anhydride, acetic acid, hydrogen peroxide / 1 h / Heating

With 2,4,6-trimethyl-pyridine; dihydrogen peroxide; acetic anhydride; acetic acid; In ethanol; water;

DOI:10.1021/jm00167a012

upstream raw materials:

(9-Benzyl-2-chloro-9H-purin-6-yl)-(4-methylsulfanyl-phenyl)-amine

4-(methylthio)aniline hydrochloride

9-benzyl-2,6-dichloro-9H-purine