8-Bromo-3,7-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Base Information

• Chemical Name: 8-Bromo-3,7-dimethyl-3,7-dihydro-1h-purine-2,6-dione
• CAS No.: 15371-15-0
• Molecular Formula: C7H7BrN4O2
• Molecular Weight: 259.062
• Hs Code.: 29420000
• European Community (EC) Number: 802-149-4
• DSSTox Substance ID: DTXSID20351521
• Nikkaji Number: J3.637.094G
• Wikidata: Q82127993
• Mol file: 15371-15-0.mol

Synonyms:15371-15-0;8-Bromo-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione;8-bromo-3,7-dimethyl-3,7-dihydro-1h-purine-2,6-dione;8-bromo-3,7-dimethylpurine-2,6-dione;CHEMBRDG-BB 4023079;8-bromo-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;8-bromo-3,7-dimethylxanthine;8-Bromtheobromin;Oprea1_675929;Oprea1_865467;SCHEMBL6187607;DTXSID20351521;BFCGRDZSZWDOMD-UHFFFAOYSA-N;BBL012667;MFCD00224895;STK744423;STK939277;AKOS000656112;AKOS005668341;AS-67600;CS-0132076;FT-0688015;F81477;SR-01000528435;SR-01000528435-1;Z57161789;F0908-2782;8-bromo-6-hydroxy-3,7-dimethyl-3,7-dihydro-2H-purin-2-one

Chemical Property of 8-Bromo-3,7-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Chemical Property:

• Melting Point: 294-297 °C
• PKA: 9.16±0.70(Predicted)
• PSA: 72.68000
• Density: 2.07g/cm3
• LogP: -0.27720
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 257.97524
• Heavy Atom Count: 14
• Complexity: 297

Purity/Quality:

NLT 98% ^*data from raw suppliers

8-Bromo-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione ^*data from reagent suppliers

Safty Information:

• Statements: 22
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 8-Bromo-3,7-dimethyl-3,7-dihydro-1h-purine-2,6-dione

There total 10 articles about 8-Bromo-3,7-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: 93.0%

3-methyl-8-bromoxanthine (93703-24-3) + methyl iodide (74-88-4) → 8-bromo-3,7-dimethylxanthine (15371-15-0)

Guidance literature:

With potassium carbonate; In N-methyl-acetamide; water;

Reference yield: 92.0%

8-trifluoroacetoxymercuritheobromine (86468-94-2) → 8-bromo-3,7-dimethylxanthine (15371-15-0)

Guidance literature:

With bromine; sodium hydrogencarbonate; potassium bromide; at 80 ℃; for 0.5h; pH 7;

DOI:10.1007/BF00516220

Reference yield: 92.0%

1,8-bis(acetoxydimercuri)threobromine → 8-bromo-3,7-dimethylxanthine (15371-15-0)

Guidance literature:

With potassium bromide; at 80 ℃; for 1h;

upstream raw materials:

theobromine /

8-trifluoroacetoxymercuritheobromine

potassium salt of 3-methyl-8-bromoxanthine

methyl iodide

Refernces

• 1、 Jansen, Koen,De Winter, Hans,Heirbaut, Leen,Cheng, Jonathan D.,Joossens, Jurgen,Lambeir, Anne-Marie,De Meester, Ingrid,Augustyns, Koen,Van Der Veken, Pieter. "Selective inhibitors of fibroblast activation protein (FAP) with a xanthine scaffold". supporting information. p. 1700 - 1707. Retrieved 2014/12/12.
• 2、 -. "Therapeutic compounds for inhibiting interleukin-12 signals and method for using same". . . Retrieved 2008/06/13.