3-Hydroxyxanthine

Base Information

• Chemical Name: 3-Hydroxyxanthine
• CAS No.: 13479-29-3
• Molecular Formula: C5H4N4O3
• Molecular Weight: 168.112
• Hs Code.: 2933990090
• European Community (EC) Number: 634-377-3
• NSC Number: 529141,145424
• UNII: JQK94071CQ
• DSSTox Substance ID: DTXSID90158948
• Nikkaji Number: J36.579C
• Wikidata: Q27281638
• Mol file: 13479-29-3.mol

Synonyms:3-hydroxyxanthine;N-hydroxyxanthine;N-hydroxyxanthine monohydrate

Chemical Property of 3-Hydroxyxanthine

Chemical Property:

• Refractive Index: 1.8300 (estimate)
• Boiling Point: 297.02°C (rough estimate)
• PKA: 7.06±0.20(Predicted)
• Flash Point: 399.1oC
• PSA: 103.77000
• Density: 1.98g/cm³
• LogP: -1.34980
• XLogP3: -1.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 168.02834000
• Heavy Atom Count: 12
• Complexity: 243

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=NC2=C(N1)C(=O)NC(=O)N2O

Technology Process of 3-Hydroxyxanthine

There total 3 articles about 3-Hydroxyxanthine 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: 85.0%

3-acetoxyxanthine (22052-01-3) → 3-hydroxyxanthine (13479-29-3) + 8-chloroxanthine (13548-68-0)

Guidance literature:

In hydrogenchloride; for 24h; Mechanism; Product distribution; other 3-substituted xanthine (purines); other solvents;;

DOI:10.1016/S0040-4020(01)93681-6

Reference yield: 21.0%

3-acetoxyxanthine (22052-01-3) → 3-hydroxyxanthine (13479-29-3) + 8-chloroxanthine (13548-68-0) + xanthine (69-89-6) + 3-methylxanthine (1076-22-8)

Guidance literature:

In hydrogenchloride; for 0.916667h; Mechanism; Product distribution; Irradiation; other solvents;

DOI:10.1016/S0040-4020(01)93681-6

Reference yield:

3-acetoxyxanthine hydrochloride (64761-25-7) → 3-hydroxyxanthine (13479-29-3) + 8-(phenylthio)xanthine (80106-08-7) + uric acid (69-93-2) + xanthine (69-89-6)

Guidance literature:

With thiophenol; for 24h; Product distribution; Ambient temperature; 0.1 M NaH2PO4 buffer; var. "soft" bases;

DOI:10.1021/jo00343a010

upstream raw materials:

3-acetoxyxanthine

3-acetoxyxanthine hydrochloride