1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone

Base Information

• Chemical Name: 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
• CAS No.: 80985-24-6
• Molecular Formula: C13H9N5O3S
• Molecular Weight: 315.3073
• NSC Number: 293941
• DSSTox Substance ID: DTXSID40351927
• Wikidata: Q82128764
• ChEMBL ID: CHEMBL1336029

Synonyms:CHEMBL1336029;80985-24-6;Oprea1_620831;MLS000767205;1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone;DTXSID40351927;HMS2793A08;BDBM50562377;NSC293941;STK235859;AKOS003931473;NSC-293941;SMR000429537;EU-0008717;SR-01000467011;SR-01000467011-1;1-(4-nitrophenyl)-2-(9H-purin-6-ylsulfanyl)ethanone;1-(4-Nitro-phenyl)-2-(9H-purin-6-ylsulfanyl)-ethanone;2-((1H-Purin-6-yl)thio)-1-(4-nitrophenyl)ethan-1-one

Chemical Property of 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone

Chemical Property:

• Vapor Pressure: 4.85E-11mmHg at 25°C
• Boiling Point: 523.2°Cat760mmHg
• Flash Point: 270.2°C
• Density: 1.63g/cm³
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 315.04261034
• Heavy Atom Count: 22
• Complexity: 424

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: C1=CC(=CC=C1C(=O)CSC2=NC=NC3=C2NC=N3)[N+](=O)[O-]

Technology Process of 1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone

There total 1 articles about 1-(4-nitrophenyl)-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: 25.0%

4-Nitrophenacyl bromide (99-81-0) + 6-Mercaptopurine (157930-09-1,157930-10-4,157930-11-5,157930-13-7,157930-14-8) → 1-(4-nitrophenyl)-2-(9H-purin-6-ylthio)ethanone (80985-24-6)

Guidance literature:

6-Mercaptopurine; With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 2h;

4-Nitrophenacyl bromide; In N,N-dimethyl-formamide;

DOI:10.1016/j.ejmech.2020.112968

Reference yield: 87.0%

1-(4-nitrophenyl)-2-(9H-purin-6-ylthio)ethanone (80985-24-6) → 1-(4-Nitro-phenyl)-2-(9H-purin-6-ylsulfanyl)-ethanol (106609-67-0)

Guidance literature:

With sodium tetrahydroborate; In ethanol; at 20 - 22 ℃; for 3h;

DOI:10.1007/BF00763779

Reference yield: 81.0%

1-(4-nitrophenyl)-2-(9H-purin-6-ylthio)ethanone (80985-24-6) → 7-(4-Nitro-phenyl)-thiazolo[2,3-i]purine

Guidance literature:

With trichlorophosphate; for 16h; Heating;

DOI:10.1007/BF01165456

upstream raw materials:

4-Nitrophenacyl bromide

6-Mercaptopurine

Downstream raw materials:

1-(4-Nitro-phenyl)-2-(9H-purin-6-ylsulfanyl)-ethanol

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