3-Methyl-1-propyl-8-phenylxanthine

Base Information

• Chemical Name: 3-Methyl-1-propyl-8-phenylxanthine
• CAS No.: 129366-44-5
• Molecular Formula: C15H16N4O2
• Molecular Weight: 284.318
• DSSTox Substance ID: DTXSID90156146
• Nikkaji Number: J377.605K
• Wikidata: Q83024159
• ChEMBL ID: CHEMBL428341

Synonyms:3-Methyl-1-propyl-8-phenylxanthine;1H-Purine-2,6,dione, 3,7-dihydro-3-methyl-8-phenyl-1-propyl-;CHEMBL428341;3,7-Dihydro-3-methyl-8-phenyl-1-propyl-1H-purine-2,6,dione;129366-44-5;SCHEMBL9765879;DTXSID90156146;BDBM50011834;LS-127051;3-Methyl-8-phenyl-1-propyl-3,7-dihydro-purine-2,6-dione

Chemical Property of 3-Methyl-1-propyl-8-phenylxanthine

Chemical Property:

• Vapor Pressure: 3.71E-11mmHg at 25°C
• Boiling Point: 526.1°Cat760mmHg
• Flash Point: 271.9°C
• Density: 1.279g/cm³
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 284.12732577
• Heavy Atom Count: 21
• Complexity: 422

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCN1C(=O)C2=C(N=C(N2)C3=CC=CC=C3)N(C1=O)C

Technology Process of 3-Methyl-1-propyl-8-phenylxanthine

There total 4 articles about 3-Methyl-1-propyl-8-phenylxanthine 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: 84.0%

5,6-diamino-1-methyl-3-n-propyluracil (106465-68-3) → 3-methyl-8-phenyl-1-n-propylxantine (129366-44-5)

Guidance literature:

With benzaldehyde; acetic acid; In ethanol;

Reference yield:

6-amino-1-methyl-3-propyl-1,3-dihydropyrimidine-2,4-dione (63981-33-9) → 3-methyl-8-phenyl-1-n-propylxantine (129366-44-5)

Guidance literature:

Multi-step reaction with 4 steps

1: NaNO₂, AcOH / H₂O / 90 °C

2: H₂ / 5percent Pd/C / ethanol / 24 h / 3102.9 Torr

3: 84 percent / AcOH / ethanol / Heating

4: diethyl azodicarbonate / ethanol; 1,2-dimethoxy-ethane / 0.5 h / Heating

With diethyl azodicarbonate; hydrogen; acetic acid; sodium nitrite; palladium on activated charcoal; In 1,2-dimethoxyethane; ethanol; water;

DOI:10.1021/jm00108a029

Reference yield:

6-amino-1-methyl-5-nitroso-3-propylpyrimidine-2,4(1H,3H)-dione (106465-67-2) → 3-methyl-8-phenyl-1-n-propylxantine (129366-44-5)

Guidance literature:

Multi-step reaction with 3 steps

1: H₂ / 5percent Pd/C / ethanol / 24 h / 3102.9 Torr

2: 84 percent / AcOH / ethanol / Heating

3: diethyl azodicarbonate / ethanol; 1,2-dimethoxy-ethane / 0.5 h / Heating

With diethyl azodicarbonate; hydrogen; acetic acid; palladium on activated charcoal; In 1,2-dimethoxyethane; ethanol;

DOI:10.1021/jm00108a029

upstream raw materials:

6-Amino-1-methyl-5-{[1-phenyl-meth-(E)-ylidene]-amino}-3-propyl-1H-pyrimidine-2,4-dione

6-amino-1-methyl-3-propyl-1,3-dihydropyrimidine-2,4-dione

5,6-diamino-1-methyl-3-n-propyluracil

6-amino-1-methyl-5-nitroso-3-propylpyrimidine-2,4(1H,3H)-dione

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