Xanthine, 7-(2,3-dihydroxypropyl)-3-isobutyl-1-methyl-

Base Information

• Chemical Name: Xanthine, 7-(2,3-dihydroxypropyl)-3-isobutyl-1-methyl-
• CAS No.: 132560-20-4
• Molecular Formula: C13H20N4O4
• Molecular Weight: 296.3223
• DSSTox Substance ID: DTXSID60927724
• Mol file: 132560-20-4.mol

Synonyms:BRN 4203006;Xanthine, 7-(2,3-dihydroxypropyl)-3-isobutyl-1-methyl-;1H-Purine-2,6-dione, 3,7-dihydro-7-(2,3-dihydroxypropyl)-1-methyl-3-(2-methylpropyl)-;132560-20-4;DTXSID60927724;LS-126807;7-(2,3-Dihydroxypropyl)-1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione

Chemical Property of Xanthine, 7-(2,3-dihydroxypropyl)-3-isobutyl-1-methyl-

Chemical Property:

• Vapor Pressure: 3.05E-14mmHg at 25°C
• Boiling Point: 578.9°Cat760mmHg
• Flash Point: 303.9°C
• Density: 1.42g/cm³
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 296.14845513
• Heavy Atom Count: 21
• Complexity: 417

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O

Technology Process of Xanthine, 7-(2,3-dihydroxypropyl)-3-isobutyl-1-methyl-

There total 5 articles about Xanthine, 7-(2,3-dihydroxypropyl)-3-isobutyl-1-methyl- 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:

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione (28822-58-4) → 7-(2,3-Dihydroxy-propyl)-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione (132560-20-4)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 - 80 ℃;

DOI:10.1016/0223-5234(90)90130-U

Reference yield:

6-amino-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione (58481-39-3) → 7-(2,3-Dihydroxy-propyl)-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione (132560-20-4)

Guidance literature:

Multi-step reaction with 4 steps

1: NaNO₂, AcOH / H₂O / 2 h / Ambient temperature

2: Na₂S₂O₄, 25percent aq. NH₄OH / 20 - 50 °C

3: 2.) 2.2 M aq. NaOH / 1.) reflux, 2 h, 2.) reflux, 45 min

4: K₂CO₃ / dimethylformamide / 20 - 80 °C

With ammonium hydroxide; sodium hydroxide; sodium dithionite; potassium carbonate; acetic acid; sodium nitrite; In water; N,N-dimethyl-formamide;

DOI:10.1016/0223-5234(90)90130-U

Reference yield:

1-isobutyl-3-methyl-urea (38014-54-9) → 7-(2,3-Dihydroxy-propyl)-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione (132560-20-4)

Guidance literature:

Multi-step reaction with 5 steps

1: 1.) acetic anhydride, 2.) 10percent aq. NaOH / 1.) 70 deg C, 2 h, 2.) from 20 to 70 deg C, 1 h

2: NaNO₂, AcOH / H₂O / 2 h / Ambient temperature

3: Na₂S₂O₄, 25percent aq. NH₄OH / 20 - 50 °C

4: 2.) 2.2 M aq. NaOH / 1.) reflux, 2 h, 2.) reflux, 45 min

5: K₂CO₃ / dimethylformamide / 20 - 80 °C

With ammonium hydroxide; sodium hydroxide; sodium dithionite; acetic anhydride; potassium carbonate; acetic acid; sodium nitrite; In water; N,N-dimethyl-formamide;

DOI:10.1016/0223-5234(90)90130-U

upstream raw materials:

3,7-dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

6-amino-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione

1-isobutyl-3-methyl-urea

5,6-diamino-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione

Refernces