3,7-Dihydro-8-methyl-1H-purine-2,6-dione

Base Information

• Chemical Name: 3,7-Dihydro-8-methyl-1H-purine-2,6-dione
• CAS No.: 17338-96-4
• Molecular Formula: C6H6N4O2
• Molecular Weight: 166.139
• Hs Code.: 2933990090
• European Community (EC) Number: 241-362-1
• NSC Number: 22739
• DSSTox Substance ID: DTXSID90169610
• Nikkaji Number: J82.612J
• Wikidata: Q83039330
• Mol file: 17338-96-4.mol

Synonyms:8-Methylxanthine;17338-96-4;8-methyl-9h-purine-2,6-diol;3,7-Dihydro-8-methyl-1H-purine-2,6-dione;8-methyl-3,7-dihydropurine-2,6-dione;8-Methyl-1H-purine-2,6(3H,7H)-dione;EINECS 241-362-1;8-Methylxanthin;8-Methyl-2,6-dioxypurin;SCHEMBL10997;SCHEMBL9443846;DTXSID90169610;NSC22739;MFCD00042765;NSC 22739;NSC-22739;AKOS006271485;NCGC00160172-01;CS-0336853;FT-0694809;8-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;Fmoc-(S)-3-Amino-3-(2-methyl-phenyl)-propionicacid

Chemical Property of 3,7-Dihydro-8-methyl-1H-purine-2,6-dione

Chemical Property:

• Refractive Index: 1.882
• PSA: 94.40000
• Density: 1.522 g/cm³
• LogP: -0.75210
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly)
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 166.04907545
• Heavy Atom Count: 12
• Complexity: 242

Purity/Quality:

99% ^*data from raw suppliers

8-Methylxanthine ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC2=C(N1)C(=O)NC(=O)N2

Technology Process of 3,7-Dihydro-8-methyl-1H-purine-2,6-dione

There total 20 articles about 3,7-Dihydro-8-methyl-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: 83.1%

acetic anhydride (108-24-7) + 5,6-diaminouracil (3240-72-0) → 8-methyl-9H-purine-2,6-diol (17338-96-4)

Guidance literature:

acetic anhydride; 5,6-diaminouracil; for 15h; Heating;

With sodium hydroxide; for 0.5h; Heating;

DOI:10.1002/1521-4184(200112)334:11<345::AID-ARDP345>3.0.CO;2-1

Reference yield:

5-acetylamino-6-amino-1H-pyrimidine-2,4-dione (10184-01-7) → 8-methylxanthine (17338-96-4)

Guidance literature:

With trichlorophosphate;

DOI:10.1021/jo01106a616

Reference yield:

ethyl 2-acetamido-2-cyanoacetate (90877-70-6,4977-62-2) → 8-methylxanthine (17338-96-4)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium methylate; ethanol

2: POCl₃

With ethanol; sodium methylate; trichlorophosphate;

DOI:10.1021/jo01106a616

upstream raw materials:

pyridine

uric Acid

acetic anhydride

quinoline

Downstream raw materials:

8-methylcaffeine

3,7,8-trimethyl-3,7-dihydro-purine-2,6-dione

pyrimidine-2,4,5,6(1H,3H)-tetraone

acetamidine

Refernces