Theophylline-d6

Base Information

Chemical Name:Theophylline-d6
CAS No.:117490-39-8
Molecular Formula:C₇H₈N₄O₂
Molecular Weight:186.118
Hs Code.:
European Community (EC) Number:802-424-9
DSSTox Substance ID:DTXSID60583081
Wikidata:Q82474598
Mol file:117490-39-8.mol

Synonyms:Theophylline-d6;117490-39-8;1,3-Bis(trideuteriomethyl)-7H-purine-2,6-dione;SCHEMBL13384578;HY-B0809S;DTXSID60583081;AKOS040767940;MS-23007;CS-0128866;D99406;1,3-bis(trideuteriomethyl)-9H-purine-2,6-dione;1,3-di(?H?)methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;1,3-Bis[(~2~H_3_)methyl]-3,7-dihydro-1H-purine-2,6-dione

Suppliers and Price of Theophylline-d6

Supply Marketing:

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
Theophylline-d6
2.5mg
$ 446.00

TRC
Theophylline-d6
25mg
$ 1355.00

TRC
Theophylline-d6
2.5mg
$ 175.00

Total 11 raw suppliers

Chemical Property of Theophylline-d6

Chemical Property:

Melting Point:265-267°C
PSA：72.68000
LogP:-1.03970
Storage Temp.:Refrigerator
XLogP3:0
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

Theophylline-d6 ^*data from reagent suppliers

Safty Information:

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

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CN1C2=C(C(=O)N(C1=O)C)NC=N2
Isomeric SMILES:[2H]C([2H])([2H])N1C2=C(C(=O)N(C1=O)C([2H])([2H])[2H])NC=N2
Uses Xanthine derivative with diuretic, cardiac stimulant and smooth muscle relaxant activities; isomeric with theobromine. Small amounts occur in tea. Bronchodilator.

Technology Process of Theophylline-d6

There total 6 articles about Theophylline-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: 95.9%

: 1014624-25-9
1,3-dimethyl-7-benzylxanthine-d6

: 117490-39-8
theophiline-d6

Guidance literature:: With ammonium formate; palladium on activated charcoal; In methanol; for 3h; Heating;
DOI:10.1002/jlcr.1154

Reference yield:

: 1014624-19-1
C₆H₃⁽²⁾H₆N₃O₂

: 117490-39-8
theophiline-d6

Guidance literature:: Multi-step reaction with 3 steps

1: 44 percent / sodium nitrite; acetic acid / H₂O / 4 - 80 °C

2: hydrogen / platinum(IV) oxide / methanol / 3.5 h

3: 51 mg / 4 h / Heating

With hydrogen; acetic acid; sodium nitrite; platinum(IV) oxide; In methanol; water;
DOI:10.1002/jlcr.1154

Reference yield:

: 1014624-22-6
C₆H₂⁽²⁾H₆N₄O₃

: 117490-39-8
theophiline-d6

Guidance literature:: Multi-step reaction with 2 steps

1: hydrogen / platinum(IV) oxide / methanol / 3.5 h

2: 51 mg / 4 h / Heating

With hydrogen; platinum(IV) oxide; In methanol;
DOI:10.1002/jlcr.1154