8-Chloro-7-(chloromethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Base Information

• Chemical Name: 8-Chloro-7-(chloromethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
• CAS No.: 10381-83-6
• Molecular Formula: C₈H₈Cl₂N₄O₂
• Molecular Weight: 263.083
• NSC Number: 62596
• DSSTox Substance ID: DTXSID40289650
• Wikidata: Q82027054
• Mol file: 10381-83-6.mol

Synonyms:10381-83-6;NSC 62596;8-chloro-7-(chloromethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione;NSC62596;NCIOpen2_002728;DTXSID40289650;NSC-62596

Chemical Property of 8-Chloro-7-(chloromethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Chemical Property:

• Vapor Pressure: 2.13E-08mmHg at 25°C
• Boiling Point: 453°Cat760mmHg
• Flash Point: 227.8°C
• Density: 1.71g/cm³
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 262.0024309
• Heavy Atom Count: 16
• Complexity: 340

Purity/Quality:

85.0-99.8% ^*data from raw 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)Cl)CCl

Technology Process of 8-Chloro-7-(chloromethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

There total 2 articles about 8-Chloro-7-(chloromethyl)-1,3-dimethyl-3,7-dihydro-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:

8-chlorocaffeine (4921-49-7) → 7-chloromethyl-8-chloro-1,3-dimethyl-7H-purine-2,6-(1H,3H)-dione (10381-83-6)

Guidance literature:

With chlorine; iron;

Reference yield:

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione (58-08-2,138455-22-8,95789-13-2) → 7-chloromethyl-8-chloro-1,3-dimethyl-7H-purine-2,6-(1H,3H)-dione (10381-83-6)

Guidance literature:

With tetrachloromethane; iodine; nitrobenzene;

Reference yield:

7-chloromethyl-8-chloro-1,3-dimethyl-7H-purine-2,6-(1H,3H)-dione (10381-83-6) → 8-hydrazino-1,3-dimethyl-3,7-dihydropurine-2,6-dione (88552-69-6)

Guidance literature:

With ethanol; hydrazine hydrate;

upstream raw materials:

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

8-chlorocaffeine

Downstream raw materials:

8-hydrazino-1,3-dimethyl-3,7-dihydropurine-2,6-dione

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