9-Benzyl-1-(2-oxo-2-phenylethyl)-1,9-dihydro-6H-purin-6-one

Base Information

• Chemical Name: 9-Benzyl-1-(2-oxo-2-phenylethyl)-1,9-dihydro-6H-purin-6-one
• CAS No.: 95633-81-1
• Molecular Formula: C20H16N4O2
• Molecular Weight: 344.373
• DSSTox Substance ID: DTXSID70538926
• Wikidata: Q82414502
• Mol file: 95633-81-1.mol

Synonyms:95633-81-1;9-Benzyl-1-(2-oxo-2-phenylethyl)-1H-purin-6(9H)-one;9-benzyl-1-(2-oxo-2-phenylethyl)-6,9-dihydro-1H-purin-6-one;DTXSID70538926;9-Benzyl-1-(2-oxo-2-phenylethyl)-1,9-dihydro-6H-purin-6-one

Chemical Property of 9-Benzyl-1-(2-oxo-2-phenylethyl)-1,9-dihydro-6H-purin-6-one

Chemical Property:

• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 344.12732577
• Heavy Atom Count: 26
• Complexity: 552

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN2C=NC3=C2N=CN(C3=O)CC(=O)C4=CC=CC=C4

Technology Process of 9-Benzyl-1-(2-oxo-2-phenylethyl)-1,9-dihydro-6H-purin-6-one

There total 2 articles about 9-Benzyl-1-(2-oxo-2-phenylethyl)-1,9-dihydro-6H-purin-6-one 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: 82.0%

9-benzyl-6-hypoxanthine (14013-11-7) + α-bromoacetophenone (70-11-1) → 1-phenacyl-9-benzylhypoxanthine (95633-81-1)

Guidance literature:

With potassium hydroxide; In methanol; Ambient temperature;

DOI:10.1016/S0040-4020(01)87289-6

Reference yield:

5-amino-1-(phenylmethyl)-1H-imidazole-4-carboxamide (3815-69-8) → 1-phenacyl-9-benzylhypoxanthine (95633-81-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 87 percent

2: 82 percent / KOH / methanol / Ambient temperature

With potassium hydroxide; In methanol;

DOI:10.1016/S0040-4020(01)87289-6

Reference yield: 36.0%

1-phenacyl-9-benzylhypoxanthine (95633-81-1) + benzylamine (100-46-9) → 1-benzyl-5-aminoimidazole-4-carboxylic acid benzylamide (7026-49-5) + 1-benzyl-5-phenyl-1H-imidazole (53704-79-3)

Guidance literature:

With toluene-4-sulfonic acid; In xylene; for 12h; Heating;

DOI:10.1016/S0040-4020(01)87289-6

upstream raw materials:

9-benzyl-6-hypoxanthine

α-bromoacetophenone

5-amino-1-(phenylmethyl)-1H-imidazole-4-carboxamide

Downstream raw materials:

1-benzyl-5-aminoimidazole-4-carboxylic acid benzylamide

1-benzyl-5-phenyl-1H-imidazole