Caffeine-d9

Base Information

• Chemical Name: Caffeine-d9
• CAS No.: 72238-85-8
• Molecular Formula: C₈H₁₀N₄O₂
• Molecular Weight: 203.122
• European Community (EC) Number: 663-277-2
• DSSTox Substance ID: DTXSID70514760
• Wikidata: Q82375285
• Mol file: 72238-85-8.mol

Synonyms:Caffeine-d9;72238-85-8;1,3,7-tris(trideuteriomethyl)purine-2,6-dione;d9-caffeine;SCHEMBL13384573;DTXSID70514760;CHEBI:177330;AKOS030254409;D99490;Caffeine-(trimethyl-d9), 99 atom % D, 98% (CP);3,7-Dihydro-1,3,7-trimethyl-d9-1H-purine-2,6-dione;Caffeine D9 (trimethyl D9) 100 microg/mL in Acetonitrile;1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-tri(methyl-d3)-;1,3,7-tri(?H?)methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;1,3,7-Tris[(~2~H_3_)methyl]-3,7-dihydro-1H-purine-2,6-dione;3,7-Dihydro-1,3,7-tri(methyl-d3)-1H-purine-2,6-dione

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Chemical Property of Caffeine-d9

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 2380C
• Refractive Index: 1.679
• Boiling Point: 416.789°C at 760 mmHg
• Flash Point: 205.867°C
• PSA: 61.82000
• Density: 1.524g/cm³
• LogP: -1.02930
• Storage Temp.: -20°C Freezer
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 203.13686629
• 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=NC2=C1C(=O)N(C(=O)N2C([2H])([2H])[2H])C([2H])([2H])[2H]
• Uses: Lablled Caffeine (C080100). Caffeine is a bitter, white crystalline xanthine alkaloid that acts as a stimulant drug and a reversible acetylcholinesterase inhibitor. Caffeine is found in varying quantities in the seeds, leaves, and fruit of some plants, where it acts as a natural pesticide that paralyzes and kills certain insects feeding on the plants. In humans, caffeine acts as a central nervous system stimulant, temporarily warding off drowsiness and restoring alertness. Caffeine is a cardiac and respiratory stimulant; diuretic. Caffeine is toxic at sufficiently high doses.

Technology Process of Caffeine-d9

There total 1 articles about Caffeine-d9 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: 20.0%

iodomethane-d3 (865-50-9) + xanthin (69-89-6,6053-41-4) → D9-caffeine (72238-85-8)

Guidance literature:

xanthin; With potassium carbonate; In acetonitrile; at 70 ℃; for 1.5h;

iodomethane-d3; In acetonitrile; at 40 ℃; for 20h; Reflux;

DOI:10.1002/rcm.6520

upstream raw materials:

iodomethane-d3

xanthin