Theobromine-d6

Base Information Edit

Chemical Name:Theobromine-d6
CAS No.:117490-40-1
Molecular Formula:C7H2D6N4O2
Molecular Weight:0
Hs Code.:
European Community (EC) Number:694-176-1
DSSTox Substance ID:DTXSID40703028
Nikkaji Number:J2.073.411F
Wikidata:Q82635092
Mol file:117490-40-1.mol

Synonyms:Theobromine-d6;117490-40-1;3,7-bis(trideuteriomethyl)purine-2,6-dione;3,7-Dimethylxanthine-d6;Theobromine D6;3,7-Dimethylxanthine-(dimethyl-d6);SCHEMBL1495257;3,7-Dihydro-3,7-di(methyl-d3)-1H-purine-2,6-dione;HY-N0138S;DTXSID40703028;CHEBI:182023;AKOS030254445;CS-T-61986;3,7-Dimethylxanthine-[2H6] (Theobromine);CS-0179673;J-003624;3,7-di(?H?)methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;3,7-Dimethylxanthine-(dimethyl-d6), 98 atom % D, 98% (CP);3,7-Bis[(~2~H_3_)methyl]-3,7-dihydro-1H-purine-2,6-dione

Suppliers and Price of Theobromine-d6

Supply Marketing:Edit

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Usbiological
Theobromine-d6
1mg
$ 425.00

TRC
Theobromine-d6
1mg
$ 145.00

Sigma-Aldrich
3,7-Dimethylxanthine-(dimethyl-d6) 98 atom % D, 98% (CP)
5mg
$ 635.00

Sigma-Aldrich
3,7-Dimethylxanthine-(dimethyl-d6) 98 atom % D, 98% (CP)
2mg
$ 274.00

Medical Isotopes, Inc.
Theobromine-d6
1 mg
$ 290.00

IsoSciences
3,7-Dimethylxanthine-[d6](Theobromine) ≥98%
2mg
$ 226.00

IsoSciences
3,7-Dimethylxanthine-[d6](Theobromine) ≥98%
5mg
$ 522.00

American Custom Chemicals Corporation
3,7-DIMETHYLXANTHINE-D6 (DIMETHYL-D6) 95.00%
5MG
$ 1367.30

American Custom Chemicals Corporation
3,7-DIMETHYLXANTHINE-D6 (DIMETHYL-D6) 95.00%
2MG
$ 854.92

aablocks
1H-Purine-2,6-dione,3,7-dihydro-3,7-di(methyl-d3)-
1mg
$ 413.00

Total 4 raw suppliers

Chemical Property of Theobromine-d6 Edit

Chemical Property:

Melting Point:>300°C
PSA：72.68000
LogP:-1.03970
Storage Temp.:Hygroscopic, Refrigerator, Under Inert Atmosphere
Solubility.:DMSO (Slightly, Heated), Methanol (Very Slightly, Heated)
XLogP3:-0.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:0
Exact Mass:186.10238599
Heavy Atom Count:13
Complexity:267

Purity/Quality:

97% ^*data from raw suppliers

Theobromine-d6 ^*data from reagent suppliers

Safty Information:

Pictogram(s): Xn
Hazard Codes:Xn
Statements: 22

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CN1C=NC2=C1C(=O)NC(=O)N2C
Isomeric SMILES:[2H]C([2H])([2H])N1C=NC2=C1C(=O)NC(=O)N2C([2H])([2H])[2H]
Uses A labelled metabolite of Caffeine A labelled metabolite of Caffeine.

Technology Process of Theobromine-d6

There total 2 articles about Theobromine-d6 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: