8-(1-Hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Base Information

• Chemical Name: 8-(1-Hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
• CAS No.: 61639-76-7
• Molecular Formula: C₉H₁₂N₄O₃
• Molecular Weight: 224.219
• NSC Number: 36519,14367
• DSSTox Substance ID: DTXSID90279864
• Mol file: 61639-76-7.mol

Synonyms:61639-76-7;8-(1-hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione;NSC36519;SCHEMBL8589079;DTXSID90279864;NSC14367;NSC 14367;NSC 36519;NSC-14367;NSC-36519

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

Chemical Property:

• Vapor Pressure: 4.93E-11mmHg at 25°C
• Boiling Point: 505.3°C at 760 mmHg
• Flash Point: 259.4°C
• Density: 1.456g/cm³
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 224.09094026
• Heavy Atom Count: 16
• Complexity: 335

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=NC2=C(N1)C(=O)N(C(=O)N2C)C)O

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

There total 7 articles about 8-(1-Hydroxyethyl)-1,3-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: 66.0%

theophylline (58-55-9,75448-53-2) + ethanol (64-17-5) → 8-(1-hydroxy-1-methyl-ethyl)-1,3-dimethyl-3,7(9)-dihydro-purine-2,6-dione (61639-78-9) + 8-(1-hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (61639-76-7)

Guidance literature:

With acetone; at 25 ℃; for 80h; Irradiation;

DOI:10.1007/BF00798809

Reference yield: 41.0%

theophylline (58-55-9,75448-53-2) + ethanol (64-17-5) → 8-(1-hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (61639-76-7)

Guidance literature:

With tert.-butylhydroperoxide; In decane; at 120 ℃; for 0.333333h; Microwave irradiation; Green chemistry;

DOI:10.1016/j.fitote.2020.104533

Reference yield: 28.0%

theophylline (58-55-9,75448-53-2) + ethanol (64-17-5) + acetone (67-64-1) → 8-(1-hydroxy-1-methyl-ethyl)-1,3-dimethyl-3,7(9)-dihydro-purine-2,6-dione (61639-78-9) + 8-(1-hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (61639-76-7)

Guidance literature:

at 25 ℃; for 80h; Product distribution; Mechanism; Irradiation;

DOI:10.1007/BF00798809

upstream raw materials:

theophylline

ethanol

2-Pentanone

acetone

Downstream raw materials:

8-(1-hydroxy-2-methylamino-1-phenyl-ethyl)-1,3,7-trimethyl-3,7-dihydro-purine-2,6-dione

8-(2-bromo-1-hydroxy-1-phenyl-ethyl)-1,3,7-trimethyl-3,7-dihydro-purine-2,6-dione

8-(1-hydroxyethyl)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione