Caffeine-D3

Base Information

• Chemical Name: Caffeine-D3
• CAS No.: 26351-03-1
• Molecular Formula: C₈H₁₀N₄O₂
• Molecular Weight: 197.169
• DSSTox Substance ID: DTXSID00514758
• Wikidata: Q82375281
• Mol file: 26351-03-1.mol

Synonyms:CAFFEINE-D3;26351-03-1;3,7-dimethyl-1-(trideuteriomethyl)purine-2,6-dione;Methyltheobromine-d3;SCHEMBL13384570;DTXSID00514758;1-(?H?)methyl-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

 This product is a nationally controlled contraband, and the Lookchem platform doesn't provide relevant sales information.

Chemical Property of Caffeine-D3

Chemical Property:

• PSA: 61.82000
• LogP: -1.02930
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 197.09920581
• Heavy Atom Count: 14
• Complexity: 293

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
• Isomeric SMILES: [2H]C([2H])([2H])N1C(=O)C2=C(N=CN2C)N(C1=O)C

Technology Process of Caffeine-D3

There total 4 articles about Caffeine-D3 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: 52.4%

theobromine / (83-67-0) + iodomethane-d3 (865-50-9) → 1-trideuteriomethyl-3,7-dimethylxanthine (26351-03-1)

Guidance literature:

theobromine /; With potassium carbonate; In acetonitrile; at 80 ℃; for 0.5h;

iodomethane-d3; In acetonitrile; for 3h; Reflux;

DOI:10.1002/rcm.6520

Reference yield:

3,7-dimethyl-9-deuteromethylxanthinium betaine (86180-44-1) → 1-trideuteriomethyl-3,7-dimethylxanthine (26351-03-1)

Guidance literature:

Heating; fusion;

Reference yield:

3,7,9-trimethylxanthinium betaine (86180-42-9) + 3-methyl-7,9-bisdeuteromethylxanthinium betaine (86180-43-0) → 7-trideuteriomethyl-1,3-dimethylxanthine (26351-04-2) + 1-trideuteriomethyl-3,7-dimethylxanthine (26351-03-1)

Guidance literature:

Heating; fusion;

upstream raw materials:

theobromine /

iodomethane-d3

3,7,9-trimethylxanthinium betaine

3-methyl-7,9-bisdeuteromethylxanthinium betaine