2,3,6,9-Tetrahydro-1,3,7,9-tetramethyl-2,6-dioxo-1H-purinium methyl sulphate

Base Information

• Chemical Name: 2,3,6,9-Tetrahydro-1,3,7,9-tetramethyl-2,6-dioxo-1H-purinium methyl sulphate
• CAS No.: 18623-34-2
• Molecular Formula: C10H16N4O6S
• Molecular Weight: 320.326
• European Community (EC) Number: 242-454-4
• DSSTox Substance ID: DTXSID80940051
• Mol file: 18623-34-2.mol

Synonyms:18623-34-2;EINECS 242-454-4;2,3,6,9-Tetrahydro-1,3,7,9-tetramethyl-2,6-dioxo-1H-purinium methyl sulphate;methyl sulfate;1,3,7,9-tetramethylpurin-9-ium-2,6-dione;C9H13N4O2.CH3O4S;DTXSID80940051;C9-H13-N4-O2.C-H3-O4-S;1,3,7,9-Tetramethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-7-ium methyl sulfate;Purinium, 1,2,3,6-tetrahydro-1,3,7,9-tetramethyl-2,6-dioxo-, methyl sulfate

Chemical Property of 2,3,6,9-Tetrahydro-1,3,7,9-tetramethyl-2,6-dioxo-1H-purinium methyl sulphate

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 127.62000
• Density: g/cm³
• LogP: -1.42600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 320.07905542
• Heavy Atom Count: 21
• Complexity: 410

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=[N+](C2=C1C(=O)N(C(=O)N2C)C)C.COS(=O)(=O)[O-]

Technology Process of 2,3,6,9-Tetrahydro-1,3,7,9-tetramethyl-2,6-dioxo-1H-purinium methyl sulphate

There total 2 articles about 2,3,6,9-Tetrahydro-1,3,7,9-tetramethyl-2,6-dioxo-1H-purinium methyl sulphate 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: 72.0%

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione (58-08-2,138455-22-8,95789-13-2) + dimethyl sulfate (77-78-1) → 1,3,7,9-tetramethylxanthinium methyl sulfate (18623-34-2)

Guidance literature:

In nitrobenzene; at 100 ℃; for 24h;

DOI:10.1002/cmdc.202100281

Reference yield:

dimethyl sulfate (77-78-1) → 1,3,7,9-tetramethylxanthinium methyl sulfate (18623-34-2)

Guidance literature:

With nitrobenzene;

Reference yield: 100.0%

water (7732-18-5) + O39SiW11(8-)*4K(1+)*12H2O*Ce(3+)*H(1+) + 1,3,7,9-tetramethylxanthinium methyl sulfate (18623-34-2) → O39SiW11(8-)*K(1+)*20H2O*Ce(3+)*4C9H13N4O2(1+)

Guidance literature:

at 20 ℃;

DOI:10.1002/cmdc.202100281

upstream raw materials:

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

dimethyl sulfate

Downstream raw materials:

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

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