1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanone

Base Information

• Chemical Name: 1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanone
• CAS No.: 5454-50-2
• Molecular Formula: C13H10N4OS
• Molecular Weight: 270.315
• NSC Number: 98861,23082
• DSSTox Substance ID: DTXSID00350673
• Wikidata: Q82126737
• ChEMBL ID: CHEMBL1331587
• Mol file: 5454-50-2.mol

Synonyms:NSC23082;1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanone;5454-50-2;NSC-23082;6-phenacylthiopurine;Ethanone, 1-phenyl-2-(1H-purin-6-ylthio)-;NCIStruc1_000368;NCIStruc2_000415;Oprea1_415841;Oprea1_762524;MLS000554887;CHEMBL1331587;SCHEMBL14028457;DTXSID00350673;HMS2322C22;NCI23082;NSC98861;CCG-38109;NCGC00013290;NSC-98861;STK361783;AKOS001631856;AKOS003931362;NCGC00013290-02;NCGC00096407-01;1-phenyl-2-(9H-purin-6-ylthio)ethanone;NCI60_001873;SMR000147004;1-phenyl-2-(9H-purin-6-ylsulfanyl)ethanone;1-Phenyl-2-(9H-purin-6-ylsulfanyl)-ethanone;SR-01000454950;SR-01000454950-1;1-PHENYL-2-(9H-PURIN-6-YLSULFANYL)ETHAN-1-ONE

Chemical Property of 1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanone

Chemical Property:

• Vapor Pressure: 2.42E-08mmHg at 25°C
• Boiling Point: 451.5°Cat760mmHg
• Flash Point: 226.9°C
• Density: 1.44g/cm³
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 270.05753213
• Heavy Atom Count: 19
• Complexity: 322

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)CSC2=NC=NC3=C2NC=N3

Technology Process of 1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanone

There total 5 articles about 1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanone 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: 86.0%

6-mercaptopurine (50-44-2) → 2-(7H-purin-6-ylthio)-1-phenylethanone (5454-50-2)

Guidance literature:

With potassium hydroxide; In ethanol; at 20 - 30 ℃;

DOI:10.1007/BF00532036

Reference yield: 13.0%

α-bromoacetophenone (70-11-1) + 6-Mercaptopurine (157930-09-1,157930-10-4,157930-11-5,157930-13-7,157930-14-8) → 2-(7H-purin-6-ylthio)-1-phenylethanone (5454-50-2) + 9-phenacyl-6-(phenacylthio)purine (119415-01-9)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; for 6h; Ambient temperature;

Reference yield:

acetophenone (98-86-2) + 6-mercaptopurine (50-44-2) → 1-phenyl-2-(7(9)H-purin-6-ylmercapto)-ethanone (5454-50-2)

Guidance literature:

With sulfuric acid; In acetic acid; for 2h; Reflux;

upstream raw materials:

acetophenone

6-mercaptopurine

α-bromoacetophenone

6-Mercaptopurine

Downstream raw materials:

7-phenyl[1,4]thiazino[4,3,2-gh]purine

1-Phenyl-2-(9H-purin-6-ylsulfanyl)-ethanol

9-methyl-6-(phenacylthio)purine

hypoxanthine