Purine, 6-((o-chlorobenzyl)thio)-

Base Information

• Chemical Name: Purine, 6-((o-chlorobenzyl)thio)-
• CAS No.: 5069-68-1
• Molecular Formula: C12H9ClN4S
• Molecular Weight: 276.749
• NSC Number: 15748
• DSSTox Substance ID: DTXSID20198731
• Wikidata: Q83071558
• ChEMBL ID: CHEMBL4083753
• Mol file: 5069-68-1.mol

Synonyms:Purine, 6-((o-chlorobenzyl)thio)-;5069-68-1;CHEMBL4083753;Purine, 6-[(o-chlorobenzyl)thio]-;NSC 15748;6-((p-Chlorobenzyl)thio)purine;AI3-50233;CBMicro_034435;1H-Purine, 6-(((2-chlorophenyl)methyl)thio)-;Oprea1_002026;Oprea1_247358;PU03;SCHEMBL21639732;BDBM92416;DTXSID20198731;Purine, 6-(o-chlorobenzyl thio)-;NSC15748;BDBM50562397;NSC-15748;STK361614;AKOS002285230;AKOS003931361;CCG-110901;6-[(2-chlorobenzyl)sulfanyl]-7H-purine;BIM-0034464.P001;EU-0043913;SR-01000484177;SR-01000484177-1

Chemical Property of Purine, 6-((o-chlorobenzyl)thio)-

Chemical Property:

• Vapor Pressure: 4.27E-07mmHg at 25°C
• Boiling Point: 426.8°C at 760 mmHg
• Flash Point: 211.9°C
• Density: 1.51g/cm³
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 276.0236452
• Heavy Atom Count: 18
• Complexity: 281

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Purine, 6-((o-chlorobenzyl)thio)-

There total 4 articles about Purine, 6-((o-chlorobenzyl)thio)- 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: 48.0%

1-bromomethyl-2-chlorobenzene (611-17-6) + 6-Mercaptopurine (157930-09-1,157930-10-4,157930-11-5,157930-13-7,157930-14-8) → 6-((2-chlorobenzyl)thio)-9H-purine (5069-68-1)

Guidance literature:

6-Mercaptopurine; With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 1h;

1-bromomethyl-2-chlorobenzene; In N,N-dimethyl-formamide; at 20 ℃;

Reference yield: 48.0%

1-bromomethyl-2-chlorobenzene (611-17-6) + 6-Mercaptopurine (157930-09-1,157930-10-4,157930-11-5,157930-13-7,157930-14-8) → 6-((2-chlorobenzyl)thio)-9H-purine (5069-68-1) + 9-(2-chlorobenzyl)-6-[(2-chlorobenzyl)thio]-9H-purine

Guidance literature:

6-Mercaptopurine; With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 1h;

1-bromomethyl-2-chlorobenzene; In N,N-dimethyl-formamide; at 20 ℃;

DOI:10.1016/j.ejmech.2020.112968

Reference yield:

→ 6-(o-chlorobenzylthio)purine (5069-68-1)

Guidance literature:

/BRN= 26523/;

DOI:10.1021/ja01556a026

upstream raw materials:

1-bromomethyl-2-chlorobenzene

6-Mercaptopurine

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