Caffeine-trimethyl-13C3

Base Information Edit

Chemical Name:Caffeine-trimethyl-13C3
CAS No.:78072-66-9
Molecular Formula:C₈H₁₀N₄O₂
Molecular Weight:197.16
Hs Code.:
European Community (EC) Number:693-114-0
DSSTox Substance ID:DTXSID20437172
Nikkaji Number:J580.359D
Wikidata:Q82252578
Mol file:78072-66-9.mol

Synonyms:Caffeine-trimethyl-13C3;78072-66-9;1,3,7-tri((113C)methyl)purine-2,6-dione;Caffeine-13C3 (CRM);DTXSID20437172;CHEBI:178066;AKOS030242784;Caffeine-(trimethyl-13C3), 99 atom % 13C, 99% (CP);1,3,7-Tris[(13C)methyl]-3,7-dihydro-1H-purine-2,6-dione;1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-tri(methyl-13C)-;Caffeine 13C3 (trimethyl 13C3) 100 microg/mL in Acetonitrile

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

Chemical Property of Caffeine-trimethyl-13C3 Edit

Chemical Property:

Melting Point:234-236.5 °C(lit.)
Refractive Index:1.679
Flash Point:11 °C
PSA：56.22000
Density:1.456g/cm³
LogP:-1.57210
Storage Temp.:2-8°C
Solubility.:DMSO (Slightly, Heated, Sonicated), Methanol (Slightly, Heated, Sonicated)
XLogP3:-0.1
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:0
Exact Mass:197.09044008
Heavy Atom Count:14
Complexity:293

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:T,F,Xn
Statements: 25-36/37/38-40-39/23/24/25-23/24/25-11-22
Safety Statements: 7-16-36/37-45-36/37/39-22

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CN1C=NC2=C1C(=O)N(C(=O)N2C)C
Isomeric SMILES:[13CH3]N1C=NC2=C1C(=O)N(C(=O)N2[13CH3])[13CH3]
Uses Caffeine-13C3 is a labelled analogue of Caffeine (C080100), 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.A study at Johns Hopkins University indicates that caffeine can improve pattern separation memory.

Technology Process of Caffeine-trimethyl-13C3

There total 2 articles about Caffeine-trimethyl-13C3 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: 90.0%