7-Benzyl-8-bromo-3-methylxanthine

Base Information

Chemical Name:7-Benzyl-8-bromo-3-methylxanthine
CAS No.:93703-26-5
Molecular Formula:C13H11BrN4O2
Molecular Weight:335.16
Hs Code.:
DSSTox Substance ID:DTXSID70356889
Wikidata:Q82136517
ChEMBL ID:CHEMBL1311662
Mol file:93703-26-5.mol

Synonyms:93703-26-5;7-benzyl-8-bromo-3-methylxanthine;7-benzyl-8-bromo-3-methylpurine-2,6-dione;7-benzyl-8-bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dione;8-Bromo-3,7-dihydro-3-methyl-7-(phenylmethyl)-1H-purine-2,6-dione;7-benzyl-8-bromo-3-methyl-1H-purine-2,6(3H,7H)-dione;7-Benzyl-8-bromo-3-methyl-3,7-dihydro-purine-2,6-dione;starbld0008799;Oprea1_086607;Oprea1_826970;MLS001209503;SCHEMBL4667126;CHEMBL1311662;DTXSID70356889;TQP1680;HMS2844B05;STL236187;AKOS000576979;SMR000505107;CS-0315369;7-Benzyl-8-bromo-3-methyl-3,7-dihydropurine-2,6-dione;7-benzyl-8-bromo-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Suppliers and Price of 7-Benzyl-8-bromo-3-methylxanthine

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

TRC
8-Bromo-3,7-dihydro-3-methyl-7-(phenylmethyl)-1H-purine-2,6-dione
500mg
$ 1320.00

American Custom Chemicals Corporation
7-BENZYL-8-BROMO-3-METHYL-1H-PURINE-2,6(3H,7H)-DIONE 95.00%
10G
$ 3522.75

American Custom Chemicals Corporation
7-BENZYL-8-BROMO-3-METHYL-1H-PURINE-2,6(3H,7H)-DIONE 95.00%
5G
$ 2425.50

American Custom Chemicals Corporation
7-BENZYL-8-BROMO-3-METHYL-1H-PURINE-2,6(3H,7H)-DIONE 95.00%
1G
$ 1432.20

Total 4 raw suppliers

Chemical Property of 7-Benzyl-8-bromo-3-methylxanthine

Chemical Property:

PSA：72.94000
LogP:1.64640
XLogP3:2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:334.00654
Heavy Atom Count:20
Complexity:413

Purity/Quality:

99% ^*data from raw suppliers

8-Bromo-3,7-dihydro-3-methyl-7-(phenylmethyl)-1H-purine-2,6-dione ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC3=CC=CC=C3
Uses 8-Bromo-3,7-dihydro-3-methyl-7-(phenylmethyl)-1H-purine-2,6-dione,is a substituted derivative of of Xanthine (X499950), found in animal organs, yeast, potatoes, coffee beans, tea. It can also be used for the synthesis of Linagliptin (L465900), which is a novel potent and selective dipeptidyl peptidase-4 (DPP-4) inhibitor with potential use in the treatment of type 2 diabetes.

Technology Process of 7-Benzyl-8-bromo-3-methylxanthine

There total 5 articles about 7-Benzyl-8-bromo-3-methylxanthine 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: 89.0%

: 100-39-0
benzyl bromide

: 93703-24-3
3-methyl-8-bromoxanthine

: 93703-26-5
7-benzyl-8-bromo-3-methyl-1H-purine-2,6(3H,7H)-dione

Guidance literature:: With potassium carbonate; In N-methyl-acetamide;

Reference yield: 75.0%

: 100-44-7
benzyl chloride

: 93703-25-4
potassium salt of 3-methyl-8-bromoxanthine

: 93703-26-5
7-benzyl-8-bromo-3-methyl-1H-purine-2,6(3H,7H)-dione

Guidance literature:: In N,N-dimethyl-formamide; for 2h; Heating;
DOI:10.1007/BF00513585

Reference yield:

: 1076-22-8
3-methylxanthine

: 93703-26-5
7-benzyl-8-bromo-3-methyl-1H-purine-2,6(3H,7H)-dione

Guidance literature:: Multi-step reaction with 2 steps

1: sodium acetate; acetic acid; bromine / 2 h / 65 °C

2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 4 h / 80 °C

With bromine; sodium acetate; acetic acid; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide;
DOI:10.1039/c4md00167b