3-Methyl-7-propylxanthine

Base Information

• Chemical Name: 3-Methyl-7-propylxanthine
• CAS No.: 55242-64-3
• Molecular Formula: C9H12N4O2
• Molecular Weight: 208.22
• Hs Code.: 29339900
• European Community (EC) Number: 611-243-2
• DSSTox Substance ID: DTXSID50391374
• Nikkaji Number: J2.646.360B
• Wikidata: Q72496204
• Mol file: 55242-64-3.mol

Synonyms:3-Methyl-7-n-propylxanthine;1H-Purine-2,6-dione,3,7-dihydro-3-methyl-7-propyl-;3-Methyl-7-propyl-2,6-dihydroxypurine;3-Methyl-7-propyl-3,7-dihydro-1H-purine-2,6-dione;

Chemical Property of 3-Methyl-7-propylxanthine

Chemical Property:

• Melting Point: 104-109 °C
• Refractive Index: 1.675
• PKA: 9.91±0.70(Predicted)
• PSA: 72.68000
• Density: 1.44 g/cm³
• LogP: -0.16670
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Very Slightly, Heated, Sonicated), DMSO (Slightly, Heated, Sonicated
• XLogP3: 0
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 208.09602564
• Heavy Atom Count: 15
• Complexity: 294

Purity/Quality:

99.9% ^*data from raw suppliers

3-Methyl-7-propylxanthine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCN1C=NC2=C1C(=O)NC(=O)N2C
• Uses: A xanthine derivative, 3-Methyl-7-propylxanthine can be used in hair tonics compositions and as intermediate for vasodilator propentofylline. A xanthine derivative used in hair tonics compositions and as intermediate for vasodilator propentofylline.

Technology Process of 3-Methyl-7-propylxanthine

There total 4 articles about 3-Methyl-7-propylxanthine 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: 96.0%

1-amino-3-methyl-7-propylxanthine (117835-15-1) → 3-methyl-7-propyl-xanthine (55242-64-3)

Guidance literature:

With sodium nitrite; In water; acetic acid; for 6h; Ambient temperature;

DOI:10.1248/cpb.36.877

Reference yield: 46.0%

3-methylxanthine (1076-22-8) + 1-iodo-propane (107-08-4) → 3-methyl-7-propyl-xanthine (55242-64-3)

Guidance literature:

3-methylxanthine; With potassium hydroxide; In methanol; water; at 80 ℃; for 1.5h;

1-iodo-propane; In methanol; water; at 50 ℃; for 24h;

Reference yield:

7-Propyltheophylline (27760-74-3) → 3-methyl-7-propyl-xanthine (55242-64-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 42 percent / hydrazine hydrate / 8 h / Heating

2: 96 percent / NaNO₂ / H₂O; acetic acid / 6 h / Ambient temperature

With hydrazine hydrate; sodium nitrite; In water; acetic acid;

DOI:10.1248/cpb.36.877

upstream raw materials:

1-amino-3-methyl-7-propylxanthine

7-Propyltheophylline

3-methylxanthine

1-iodo-propane

Downstream raw materials:

1-[6-(4-methoxyphenoxy)hexyl]-3-methyl-7-propylxanthine

1-[6-(4-chlorophenoxy)hexyl]-3-methyl-7-propylxanthine

1-[4-(4-methoxyphenoxy)butyl]-3-methyl-7-propylxanthine

5-[6-(4-chlorophenoxy)hexylaminocarbonyl]-4-methylamino-1-propylimidazole

Refernces

• 1、 -. "Process for obtaining 3,7-dialkylxanthines from 3-alkyl-xanthines". . . Retrieved 2008/06/13.