9H-Purine, 6-(benzylthio)-9-methyl-

Base Information

• Chemical Name: 9H-Purine, 6-(benzylthio)-9-methyl-
• CAS No.: 91803-89-3
• Molecular Formula: C13H12N4S
• Molecular Weight: 256.3262
• NSC Number: 38303
• DSSTox Substance ID: DTXSID20284683
• Wikidata: Q82019749
• ChEMBL ID: CHEMBL176384
• Mol file: 91803-89-3.mol

Synonyms:MLS002608088;91803-89-3;6-(Benzylthio)-9-methyl-9H-purine;NSC38303;9H-Purine, 6-(benzylthio)-9-methyl-;9H-Purine, 9-methyl-6-[(phenylmethyl)thio]-;CHEMBL176384;SCHEMBL6666246;DTXSID20284683;HMS3078L14;NSC-38303;SMR001526839

Chemical Property of 9H-Purine, 6-(benzylthio)-9-methyl-

Chemical Property:

• Vapor Pressure: 1.63E-08mmHg at 25°C
• Boiling Point: 456.3°Cat760mmHg
• Flash Point: 229.8°C
• Density: 1.31g/cm³
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 256.07826757
• Heavy Atom Count: 18
• Complexity: 270

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC2=C1N=CN=C2SCC3=CC=CC=C3

Technology Process of 9H-Purine, 6-(benzylthio)-9-methyl-

There total 4 articles about 9H-Purine, 6-(benzylthio)-9-methyl- 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: 56.0%

benzyl chloride (100-44-7) + 9-methyl-9H-purine-6-thiol (1006-20-8) → 6-(benzylthio)-9-methyl-9H-purine (91803-89-3)

Guidance literature:

With sodium hydroxide; at 20 ℃; for 2h;

DOI:10.1021/jm0408767

Reference yield:

C7H8N6S*ClH (1356160-50-3) + benzyl chloride (100-44-7) → 6-(benzylthio)-9-methyl-9H-purine (91803-89-3)

Guidance literature:

With potassium carbonate; In ethanol; at 100 ℃; for 0.166667h; Microwave irradiation;

DOI:10.1002/asia.201100699

Reference yield:

6-chloro-9-methyl-9H-purine (2346-74-9) → 6-(benzylthio)-9-methyl-9H-purine (91803-89-3)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 1 h / 100 °C / Microwave irradiation

2: potassium carbonate / ethanol / 0.17 h / 100 °C / Microwave irradiation

With potassium carbonate; In ethanol;

DOI:10.1002/asia.201100699

upstream raw materials:

benzyl chloride

9-methyl-9H-purine-6-thiol

C₇H₈N₆S*ClH

6-chloro-9-methyl-9H-purine

Downstream raw materials:

C₁₉H₁₆N₄S