1-Benzyltheobromine

Base Information

Chemical Name:1-Benzyltheobromine
CAS No.:55247-90-0
Molecular Formula:C14H14N4O2
Molecular Weight:270.291
Hs Code.:
UNII:8RUV41LJ96
DSSTox Substance ID:DTXSID70353474
Nikkaji Number:J401.143K
Wikidata:Q82131086
ChEMBL ID:CHEMBL1883787

Synonyms:1-Benzyltheobromine;55247-90-0;1-Benzyl-3,7-dimethylxanthine;1-benzyl-3,7-dimethylpurine-2,6-dione;8RUV41LJ96;Pentoxifylline Impurity I;UNII-8RUV41LJ96;Pentoxifylline impurity I [EP];1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(phenylmethyl)-;1-Benzyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione;3,7-Dihydro-3,7-dimethyl-1-(phenylmethyl)-1H-purine-2,6-dione;AC1LEVEQ;SMR000091572;ChemDiv2_003332;Cambridge id 5356026;Oprea1_050581;Oprea1_707161;MLS000114126;CHEMBL1883787;SCHEMBL10394509;DTXSID70353474;HMS1378H10;HMS2241F19;PENTOXIFYLLINE IMPURITY I [EP IMPURITY];AB00082638-01;1-benzyl-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione

Suppliers and Price of 1-Benzyltheobromine

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

Total 8 raw suppliers

Chemical Property of 1-Benzyltheobromine

Chemical Property:

XLogP3:1.4
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:270.11167570
Heavy Atom Count:20
Complexity:408

Purity/Quality:: > 95% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CN1C=NC2=C1C(=O)N(C(=O)N2C)CC3=CC=CC=C3

Technology Process of 1-Benzyltheobromine

There total 6 articles about 1-Benzyltheobromine 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: 95.0%

: 83-67-0
theobromine /

: 100-39-0
benzyl bromide

: 55247-90-0
1-benzyl-3,7-dimethylxanthine

Guidance literature:: With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; Inert atmosphere; Schlenk technique;
DOI:10.1039/c8dt01831f

Reference yield: 80.0%

: 83-67-0
theobromine /

: 100-44-7
benzyl chloride

: 55247-90-0
1-benzyl-3,7-dimethylxanthine

Guidance literature:: With sodium hydroxide; tetrabutylammomium bromide; In dichloromethane; at 40 ℃; for 12h;

Reference yield: 54.0%

: 1-(4-bromobenzyl)-3,7-dimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione

: 55247-90-0
1-benzyl-3,7-dimethylxanthine

Guidance literature:: 1-(4-bromobenzyl)-3,7-dimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione; With nickel(II) iodide; 1,4-bis(dicyclohexylphosphino)butane; sodium carbonate; cesium iodide; In tetrahydrofuran; for 0.25h; Schlenk technique; Glovebox;

In tetrahydrofuran; at 35 ℃; for 72h; Irradiation;
DOI:10.1055/a-1457-2399