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

Base Information

• Chemical Name: 1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-7-(2-oxopropyl)-
• CAS No.: 101072-01-9
• Molecular Formula: C9H9BrN4O3
• Molecular Weight: 301.09700
• DSSTox Substance ID: DTXSID70353459
• Wikidata: Q82131065
• Mol file: 101072-01-9.mol

Synonyms:101072-01-9;1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-7-(2-oxopropyl)-;8-bromo-3-methyl-7-(2-oxopropyl)purine-2,6-dione;8-bromo-3-methyl-7-(2-oxopropyl)-1H-purine-2,6(3H,7H)-dione;8-bromo-3-methyl-7-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione;DTXSID70353459;STK867886;AKOS000578654;EN300-18349069;F0373-0820;Z274627736;8-bromo-3-methyl-7-(2-oxopropyl)-3,7-dihydro-1H-purine-2,6-dione

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

Chemical Property:

• Melting Point: 265-266 °C
• PKA: 8.91±0.70(Predicted)
• PSA: 90.01000
• Density: 1.95±0.1 g/cm3(Predicted)
• LogP: 0.18710
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 299.98580
• Heavy Atom Count: 17
• Complexity: 388

Purity/Quality:

8-Bromo-3-methyl-7-(2-oxopropyl)-1H-purine-2,6(3H,7H)-dione 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CN1C2=C(N=C1Br)N(C(=O)NC2=O)C

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

There total 1 articles about 1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-7-(2-oxopropyl)- 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%

potassium salt of 3-methyl-8-bromoxanthine (93703-25-4) + 1-bromoacetone (598-31-2) → 8-bromo-7-(2-oxopropyl)xanthine (101072-01-9)

Guidance literature:

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

DOI:10.1007/BF00766906

Reference yield: 65.5%

isobutylamine (78-81-9) + 8-bromo-7-(2-oxopropyl)xanthine (101072-01-9) → C13H17N5O2 (895834-12-5)

Guidance literature:

In 1,4-dioxane; water; at 100 ℃;

DOI:10.1007/s10600-014-0871-6

Reference yield: 57.0%

ethylhydrazine (624-80-6) + 8-bromo-7-(2-oxopropyl)xanthine (101072-01-9) → 1-Ethyl-3,8-dimethyl-1,4-dihydro-8H-1,2,4a,6,8,9-hexaaza-fluorene-5,7-dione (106087-29-0)

Guidance literature:

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

DOI:10.1007/BF00766906

upstream raw materials:

potassium salt of 3-methyl-8-bromoxanthine

1-bromoacetone

Downstream raw materials:

1-Ethyl-3,8-dimethyl-1,4-dihydro-8H-1,2,4a,6,8,9-hexaaza-fluorene-5,7-dione

C₁₃H₁₇N₅O₂

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