9-(4-chlorophenyl)-3H-purine-2,6-dione

Base Information

• Chemical Name: 9-(4-chlorophenyl)-3H-purine-2,6-dione
• CAS No.: 21314-10-3
• Molecular Formula: C₁₁H₇ClN₄O₂
• Molecular Weight: 262.655
• Hs Code.: 2933990090
• NSC Number: 19100
• DSSTox Substance ID: DTXSID20280928
• Wikidata: Q82014613
• Mol file: 21314-10-3.mol

Synonyms:21314-10-3;9-(4-chlorophenyl)-3H-purine-2,6-dione;NSC19100;DTXSID20280928;NSC-19100

Chemical Property of 9-(4-chlorophenyl)-3H-purine-2,6-dione

Chemical Property:

• PKA: 6.38±0.20(Predicted)
• PSA: 83.54000
• Density: 1.71g/cm³
• LogP: 1.05550
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 262.0257532
• Heavy Atom Count: 18
• Complexity: 370

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1N2C=NC3=C2NC(=O)NC3=O)Cl

Technology Process of 9-(4-chlorophenyl)-3H-purine-2,6-dione

There total 2 articles about 9-(4-chlorophenyl)-3H-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:

9-(4-chloro-phenyl)-8-thio-uric acid (115164-08-4) → 9-(4-chloro-phenyl)-3,9-dihydro-purine-2,6-dione (21314-10-3)

Guidance literature:

With sodium hydroxide; nickel;

DOI:10.1021/ja01544a044

Reference yield:

N-(4-chloro-phenyl)-N'-(2,4,6-trioxo-hexahydro-pyrimidin-5-yl)-thiourea → 9-(4-chloro-phenyl)-3,9-dihydro-purine-2,6-dione (21314-10-3)

Guidance literature:

Multi-step reaction with 2 steps

1: concentrated aqueous HCl

2: Raney nickel; aq. NaOH solution

With hydrogenchloride; sodium hydroxide; nickel;

DOI:10.1021/ja01544a044

upstream raw materials:

9-(4-chloro-phenyl)-8-thio-uric acid