3-methyl-7H-purine-6-thione

Base Information

• Chemical Name: 3-methyl-7H-purine-6-thione
• CAS No.: 1006-12-8
• Molecular Formula: C₆H₆N₄S
• Molecular Weight: 166.206
• NSC Number: 62621
• DSSTox Substance ID: DTXSID80401839
• Nikkaji Number: J13.545C
• Wikidata: Q82205099
• Mol file: 1006-12-8.mol

Synonyms:1006-12-8;3-methyl-7H-purine-6-thione;3-Methyl-3H-purine-6(9H)-thione;3-methyl-3,9-dihydro-6H-purine-6-thione;3-Methylhypothioxanthine;Purine-6(3H)-thione, 3-methyl-;3-Methyl-6-thioxopurine;6H-Purine-6-thione, 3,7-dihydro-3-methyl-;6H-Purine-6-thione, 3,9-dihydro-3-methyl-;3-methyl-3H- purine-6(9H)- thione;NSC62621;3-Methylthiohypoxanthine;DTXSID80401839;AYDCZHIGNMCFPK-UHFFFAOYSA-N;NSC-62621;6H-Purine-6-thione,7-dihydro-3-methyl-;CS-0100712;3-Methyl-3,7-dihydro-6H-purine-6-thione #;A855460

Chemical Property of 3-methyl-7H-purine-6-thione

Chemical Property:

• Vapor Pressure: 2.02E-08mmHg at 25°C
• Boiling Point: 453.7°Cat760mmHg
• Flash Point: 228.2°C
• PSA: 78.59000
• Density: 1.58g/cm³
• LogP: 1.02590
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 166.03131738
• Heavy Atom Count: 11
• Complexity: 215

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC(=S)C2=C1N=CN2

Technology Process of 3-methyl-7H-purine-6-thione

There total 3 articles about 3-methyl-7H-purine-6-thione 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: 51.0%

3-Methylhypoxanthin (1006-11-7) → 3-Methyl-6-thiohypoxanthin (1006-12-8)

Guidance literature:

With pyridine; tetraphosphorus decasulfide; for 4h; Reflux;

DOI:10.1021/np900183v

Reference yield:

3-methylhypoxanthine (1006-11-7) → 3-Methyl-6-thiopurin (1006-12-8)

Guidance literature:

With pyridine; tetraphosphorus decasulfide;

Reference yield:

→ 3-Methyl-6-thiohypoxanthin (1006-12-8)

Guidance literature:

3-Methyl-hypoxanthin, P2S5, Py., Kochen, 4 h;

DOI:10.1021/jo01064a047

upstream raw materials:

3-methylhypoxanthine

3-Methylhypoxanthin

Downstream raw materials:

3-methyl-6-(methylthio)-3H-purine