1H-Purine-2,6-dione, 3,7-dihydro-8-bromo-7-(2-(3,4-dihydroxyphenyl)-2-oxoethyl)-3-methyl-

Base Information

• Chemical Name: 1H-Purine-2,6-dione, 3,7-dihydro-8-bromo-7-(2-(3,4-dihydroxyphenyl)-2-oxoethyl)-3-methyl-
• CAS No.: 101072-13-3
• Molecular Formula: C14H11 Br N4 O5
• Molecular Weight: 395.1649
• DSSTox Substance ID: DTXSID40143708
• Wikidata: Q83007692

Synonyms:BRN 5633493;1H-Purine-2,6-dione, 3,7-dihydro-8-bromo-7-(2-(3,4-dihydroxyphenyl)-2-oxoethyl)-3-methyl-;8-Bromo-7-(2-(3,4-dihydroxyphenyl)-2-oxoethyl)-3,7-dihydro-3-methyl-1H-purine-2,6-dione;101072-13-3;C14H11BrN4O5;DTXSID40143708;C14-H11-Br-N4-O5;LS-126584

Chemical Property of 1H-Purine-2,6-dione, 3,7-dihydro-8-bromo-7-(2-(3,4-dihydroxyphenyl)-2-oxoethyl)-3-methyl-

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.96g/cm³
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 393.99128
• Heavy Atom Count: 24
• Complexity: 561

Purity/Quality:

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)CC(=O)C3=CC(=C(C=C3)O)O

Technology Process of 1H-Purine-2,6-dione, 3,7-dihydro-8-bromo-7-(2-(3,4-dihydroxyphenyl)-2-oxoethyl)-3-methyl-

There total 2 articles about 1H-Purine-2,6-dione, 3,7-dihydro-8-bromo-7-(2-(3,4-dihydroxyphenyl)-2-oxoethyl)-3-methyl- 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: 74.0%

2-bromo-1-(3,4-dihydroxyphenyl)ethanone (40131-99-5) + potassium salt of 3-methyl-8-bromoxanthine (93703-25-4) → 8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3,7-dihydro-3-methyl-1H-purine-2,6-dione (101072-13-3)

Guidance literature:

In N,N-dimethyl-formamide; for 1.5h; Heating;

DOI:10.1007/BF00758812

Reference yield: 36.0%

2-chloro-3',4'-dihydroxyacetophenone (99-40-1) + 3-methyl-8-bromoxanthine (93703-24-3) → 8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3,7-dihydro-3-methyl-1H-purine-2,6-dione (101072-13-3)

Guidance literature:

3-methyl-8-bromoxanthine; With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at -25 - 70 ℃; Inert atmosphere;

2-chloro-3',4'-dihydroxyacetophenone; In N,N-dimethyl-formamide; at 70 ℃; for 5h; Inert atmosphere;

DOI:10.1021/jm9009444

Reference yield: 34.0%

2-methoxy-phenylamine (90-04-0) + 8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3,7-dihydro-3-methyl-1H-purine-2,6-dione (101072-13-3) → 8-(2-methoxyphenyl)-1-methyl-7-(3,5-dihydroxyphenyl)-1H-imidazo[2,1-f]-purine-2,4(3H,8H)-dione

Guidance literature:

In ethanol; at 175 ℃; for 12h; Inert atmosphere;

DOI:10.1021/jm9009444

upstream raw materials:

2-bromo-1-(3,4-dihydroxyphenyl)ethanone

potassium salt of 3-methyl-8-bromoxanthine

2-chloro-3',4'-dihydroxyacetophenone

3-methyl-8-bromoxanthine

Downstream raw materials:

1-Methyl-3H-7-(3,4-dihydroxyphenyl)-9-ethyl-6,9-dihydro-1,2,4-triazino<3,4-f>xanthine hydrazide

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