1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carbonitrile

Base Information

• Chemical Name: 1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carbonitrile
• CAS No.: 89588-28-3
• Molecular Formula: C₉H₉N₅O₂
• Molecular Weight: 219.203
• Mol file: 89588-28-3.mol

Synonyms:Purine-8-carbonitrile,1,2,3,6-tetrahydro-1,3,7-trimethyl-2,6-dioxo- (6CI); 8-Cyanocaffeine; NSC 62584

Chemical Property of 1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carbonitrile

Chemical Property:

• Vapor Pressure: 5.8E-08mmHg at 25°C
• Boiling Point: 440.6°Cat760mmHg
• Flash Point: 220.3°C
• Density: 1.49g/cm³

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of 1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carbonitrile

There total 8 articles about 1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carbonitrile 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: 70.0%

8-bromocaffeine (10381-82-5) + dicyanozinc (557-21-1) → 2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purine-8-carbonitrile (89588-28-3)

Guidance literature:

tetrakis(triphenylphosphine) palladium⁽⁰⁾; In various solvent(s); at 90 ℃; for 20h;

DOI:10.3891/acta.chem.scand.50-0058

Reference yield: 60.0%

potassium cyanide + 8-((1,1,1,3,3,3-hexafluoropropan-2-yl)oxy)caffeine → 2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purine-8-carbonitrile (89588-28-3)

Guidance literature:

With palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In N,N-dimethyl-formamide; at 85 ℃; for 14h; Reagent/catalyst;

DOI:10.1002/chem.202001171

Reference yield: 50.0%

bromocyane (506-68-3) + 8,8'-mercuribis-caffeine (6937-66-2) → 2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purine-8-carbonitrile (89588-28-3)

Guidance literature:

In water; at 60 ℃; for 2h;

upstream raw materials:

1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carboxylic acid amide

bromocyane

8-acetoxymercuri-caffeine

8,8'-mercuribis-caffeine

Downstream raw materials:

8-(1-hydroxyethyl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione

8-(2-bromo-1-hydroxy-1-phenyl-ethyl)-1,3,7-trimethyl-3,7-dihydro-purine-2,6-dione

8-(1-hydroxy-2-methylamino-1-phenyl-ethyl)-1,3,7-trimethyl-3,7-dihydro-purine-2,6-dione