8-bromo-1,3-dimethyl-7-phenethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Base Information

• Chemical Name: 8-bromo-1,3-dimethyl-7-phenethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• CAS No.: 228247-60-7
• Molecular Formula: C15H15BrN4O2
• Molecular Weight: 363.20900
• Hs Code.: 2933990090
• European Community (EC) Number: 651-133-1
• DSSTox Substance ID: DTXSID00349749
• Wikidata: Q82125191
• ChEMBL ID: CHEMBL1443016
• Mol file: 228247-60-7.mol

Synonyms:8-bromo-1,3-dimethyl-7-phenethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;228247-60-7;8-bromo-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione;8-Bromo-1,3-dimethyl-7-phenethyl-1H-purine-2,6(3H,7H)-dione;8-bromo-1,3-dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione;SMR000038067;Oprea1_177277;Oprea1_821744;MLS000037510;CHEMBL1443016;DTXSID00349749;HMS2286A04;STK540565;AKOS000580815;CS-0336329;8-Bromo-1,3-dimethyl-7-phenethyl-3,7-dihydro-1H-purine-2,6-dione;8-bromo-1,3-dimethyl-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Chemical Property of 8-bromo-1,3-dimethyl-7-phenethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Chemical Property:

• Boiling Point: 541.9±60.0 °C(Predicted)
• PKA: -2.70±0.20(Predicted)
• PSA: 61.82000
• Density: 1.57±0.1 g/cm3(Predicted)
• LogP: 1.43890
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 362.03784
• Heavy Atom Count: 22
• Complexity: 455

Purity/Quality:

8-BROMO-1,3-DIMETHYL-7-PHENETHYL-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DIONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CCC3=CC=CC=C3

Technology Process of 8-bromo-1,3-dimethyl-7-phenethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

There total 2 articles about 8-bromo-1,3-dimethyl-7-phenethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 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: 81.0%

8-bromotheophylline (10381-75-6) + 1-phenyl-2-bromoethane (103-63-9) → 7-(2-phenylethyl)-8-bromo-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione (228247-60-7)

Guidance literature:

With sodium hydroxide; In ethanol; water; for 5h; Heating;

Reference yield:

8-bromotheophylline (10381-75-6) → 7-(2-phenylethyl)-8-bromo-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione (228247-60-7)

Guidance literature:

With N-benzyl-N,N,N-triethylammonium chloride; potassium carbonate; In acetone; for 12h;

DOI:10.1016/S1734-1140(13)70960-5

Reference yield: 64.0%

3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-amine (5596-87-2) + 7-(2-phenylethyl)-8-bromo-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione (228247-60-7) → 8-((3-(3,4-dihydroisoquinolin-2(1H)-yl)propyl)amino)-1,3-dimethyl-7-phenethyl-1H-purine-2,6(3H,7H)-dione hydrochloride

Guidance literature:

3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-amine; 7-(2-phenylethyl)-8-bromo-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione; With potassium carbonate; In butan-1-ol; for 40h; Reflux;

With hydrogenchloride; In ethanol; water;

DOI:10.1016/S1734-1140(13)70960-5

upstream raw materials:

8-bromotheophylline

1-phenyl-2-bromoethane