7,9-Dihydro-3,7,9-trimethyl-1H-purine-2,6,8(3H)-trione

Base Information

• Chemical Name: 7,9-Dihydro-3,7,9-trimethyl-1H-purine-2,6,8(3H)-trione
• CAS No.: 55441-72-0
• Molecular Formula: C8H10 N4 O3
• Molecular Weight: 210.192
• European Community (EC) Number: 259-642-7
• DSSTox Substance ID: DTXSID70204013
• Nikkaji Number: J266.997H
• Wikidata: Q83077464
• Mol file: 55441-72-0.mol

Synonyms:55441-72-0;7,9-Dihydro-3,7,9-trimethyl-1H-purine-2,6,8(3H)-trione;EINECS 259-642-7;3,7,9-trimethylpurine-2,6,8-trione;DTXSID70204013;3,7,9-TRIMETHYLURIC ACID;1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-3,7,9-trimethyl-

Chemical Property of 7,9-Dihydro-3,7,9-trimethyl-1H-purine-2,6,8(3H)-trione

Chemical Property:

• PSA: 82.05000
• Density: 1.55g/cm³
• LogP: -1.32370
• XLogP3: -1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 210.07529019
• Heavy Atom Count: 15
• Complexity: 414

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(N(C(=O)NC2=O)C)N(C1=O)C

Technology Process of 7,9-Dihydro-3,7,9-trimethyl-1H-purine-2,6,8(3H)-trione

There total 7 articles about 7,9-Dihydro-3,7,9-trimethyl-1H-purine-2,6,8(3H)-trione 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:

7-acetyl-3,9-dimethyl-uric acid (854824-37-6) + furan-2,3,5(4H)-trione pyridine (1:1) + dimethyl sulfate (77-78-1) → 3,7,9-trimethyluric acid (55441-72-0) + 3,9-dimethyluric acid (55441-63-9)

Guidance literature:

Reference yield:

methyl iodide (74-88-4) → 3,7,9-trimethyluric acid (55441-72-0)

Guidance literature:

With diethyl ether; at 165 - 170 ℃;

Reference yield:

→ 3,7,9-trimethyluric acid (55441-72-0)

Guidance literature:

at 125 - 130 ℃;

upstream raw materials:

diethyl ether

3,7-dimethyluric acid

methyl iodide

8-methoxy-3,7-dimethyl-3,7-dihydro-purine-2,6-dione

Downstream raw materials:

theacrine

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