7-Benzyl-3-methyl-1H-purine-2,6(3H,7H)-dione

Base Information

• Chemical Name: 7-Benzyl-3-methyl-1H-purine-2,6(3H,7H)-dione
• CAS No.: 56025-86-6
• Molecular Formula: C13H12N4O2
• Molecular Weight: 256.264
• Hs Code.: 2942000000
• DSSTox Substance ID: DTXSID80350671
• Nikkaji Number: J2.930.614A
• Wikidata: Q82126732
• Mol file: 56025-86-6.mol

Synonyms:56025-86-6;7-Benzyl-3-methyl-1H-purine-2,6(3H,7H)-dione;7-benzyl-3-methylpurine-2,6-dione;3-methyl-7-benzylxanthine;7-Benzyl-3-methylxanthine;7-benzyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione;ChemDiv1_027535;Oprea1_158654;SCHEMBL2795748;HMS665D13;AMY2882;DTXSID80350671;7-benzyl-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;MFCD00981459;STK697630;AKOS005520948;NCGC00297373-01;CS-0322918;7-Benzyl-3-methyl-3,7-dihydropurine-2,6-dione;AB01289658-01;SR-01000524014;SR-01000524014-1;Purine-2,6-dione, 7-benzyl-3-methyl-3,7-dihydro-;1h-purine-2,6-dione,3,7-dihydro-3-methyl-7-(phenylmethyl)-;3-methyl-7-(phenylmethyl)-3,7-dihydro-1H-purine-2,6-dione

Chemical Property of 7-Benzyl-3-methyl-1H-purine-2,6(3H,7H)-dione

Chemical Property:

• PSA: 72.68000
• LogP: 0.47160
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 256.09602564
• Heavy Atom Count: 19
• Complexity: 381

Purity/Quality:

97% ^*data from raw suppliers

7-Benzyl-3-methyl-1H-purine-2,6(3H,7H)-dione 95+% ^*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)CC3=CC=CC=C3
• Uses: 7-?Benzyl-?3-?methyl-?1H-?purine-?2,?6(3H,?7H)?-?dione is a coffee purine metabolite which has activity on neuroplasticity and neurodegenerative disease. Protects against acute pancreatitis.

Technology Process of 7-Benzyl-3-methyl-1H-purine-2,6(3H,7H)-dione

There total 13 articles about 7-Benzyl-3-methyl-1H-purine-2,6(3H,7H)-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: 94.0%

1-benzyl-4-<(ethoxycarbonyl)methylamino>-1H-imidazole-5-carboxamide (139952-81-1) → 7-benzyl-3-methylxanthine (56025-86-6)

Guidance literature:

With sodium hydroxide; for 0.166667h; Heating;

DOI:10.1248/cpb.39.2855

Reference yield: 88.0%

3-methylxanthine (1076-22-8) + benzyl bromide (100-39-0) → 7-benzyl-3-methylxanthine (56025-86-6)

Guidance literature:

With potassium carbonate; potassium iodide; In N,N-dimethyl-formamide; at 60 ℃; for 12h;

Reference yield: 85.0%

3-Methylxanthine potassium salt (6691-47-0) + benzyl chloride (100-44-7) → 7-benzyl-3-methylxanthine (56025-86-6)

Guidance literature:

DOI:10.1007/BF01373553

upstream raw materials:

7-benzyl-3-methylguanine

1-benzyl-4-<(ethoxycarbonyl)methylamino>-1H-imidazole-5-carboxamide

3-Methylxanthine potassium salt

benzyl chloride

Downstream raw materials:

7-Benzyl-1-ethyl-3-methyl-3,7-dihydro-purine-2,6-dione

7-benzyltheophylline

(R)-1-(5-acetoxyhexyl)-7-benzyl-3-methylxanthine

7-benzyl-1-ethoxymethyl-3-methylxanthine