7-(4-Hydroxybutyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Base Information

• Chemical Name: 7-(4-Hydroxybutyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione
• CAS No.: 88338-92-5
• Molecular Formula: C₁₁H₁₆N₄O₃
• Molecular Weight: 252.273
• NSC Number: 142288
• DSSTox Substance ID: DTXSID80301305
• Nikkaji Number: J1.142.819C
• Wikidata: Q82045054
• ChEMBL ID: CHEMBL84868
• Mol file: 88338-92-5.mol

Synonyms:88338-92-5;NSC 142288;7-(4-hydroxybutyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione;NSC142288;CHEMBL84868;SCHEMBL8697228;DTXSID80301305;NSC-142288;1,3-Dimethyl-7-(4-hydroxybutyl)xanthine

Chemical Property of 7-(4-Hydroxybutyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Chemical Property:

• Vapor Pressure: 6.68E-11mmHg at 25°C
• Boiling Point: 502.1°Cat760mmHg
• Flash Point: 257.5°C
• Density: 1.4g/cm³
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 252.12224039
• Heavy Atom Count: 18
• Complexity: 349

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 7-(4-Hydroxybutyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

There total 6 articles about 7-(4-Hydroxybutyl)-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: 8.3%

→ NSC 142288 (88338-92-5)

Guidance literature:

Reference yield:

7-(4-acetoxy-butyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione (860710-45-8) → NSC 142288 (88338-92-5)

Guidance literature:

With potassium hydroxide;

DOI:10.1021/ja01614a008

Reference yield:

7-(4-iodo-butyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione (860710-78-7) → NSC 142288 (88338-92-5)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic acid

2: ethanolic KOH

With potassium hydroxide; acetic acid;

DOI:10.1021/ja01614a008

upstream raw materials:

7-(4-acetoxy-butyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione

1-chloro-4-tetrahydropyranyloxybutane

theophylline

7-(4-iodo-butyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione