5-fluoropyrimidine-2,4,6(1H,3H,5H)-trione

Base Information

• Chemical Name: 5-fluoropyrimidine-2,4,6(1H,3H,5H)-trione
• CAS No.: 767-80-6
• Molecular Formula: C4H3FN2O3
• Molecular Weight: 146.0766232
• DSSTox Substance ID: DTXSID60502570
• Nikkaji Number: J497.991E
• Wikidata: Q72479072
• Mol file: 767-80-6.mol

Synonyms:5-fluoropyrimidine-2,4,6(1H,3H,5H)-trione;5-fluoro-1,3-diazinane-2,4,6-trione;2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-fluoro- (9CI);5-fluorobarbituric acid;SCHEMBL10988745;DTXSID60502570;CS-0045879;A851856;5-FLUORO-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE

Chemical Property of 5-fluoropyrimidine-2,4,6(1H,3H,5H)-trione

Chemical Property:

• Melting Point: 260℃ (dec.) (acetic acid )
• PKA: 2.17±0.20(Predicted)
• PSA: 82.25000
• Density: 1.63±0.1 g/cm3 (20 ºC 760 Torr)
• LogP: -0.75770
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 146.01277012
• Heavy Atom Count: 10
• Complexity: 195

Purity/Quality:

98%Min ^*data from raw suppliers

5-Fluoropyrimidine-2,4,6-triol 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1(C(=O)NC(=O)NC1=O)F

Technology Process of 5-fluoropyrimidine-2,4,6(1H,3H,5H)-trione

There total 8 articles about 5-fluoropyrimidine-2,4,6(1H,3H,5H)-trione 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: 97.0%

fluoromalonic acid diethyl ester (685-88-1) + urea (57-13-6) → 5-fluorobarbituric acid (767-80-6)

Guidance literature:

With sodium ethanolate; In ethanol;

DOI:10.1246/cl.1984.1573

Reference yield: 93.0%

fluoromalonic acid diethyl ester (685-88-1) + urea (57-13-6) → 5-fluoropyrimidine-2,4,6-triol (767-80-6)

Guidance literature:

fluoromalonic acid diethyl ester; urea; With sodium ethanolate; In ethanol; for 60h; Reflux;

With hydrogenchloride; In water; pH=2; Heating;

Reference yield: 93.0%

4,6-diethoxy-5-fluoropyrimidin-2-ol → 5-fluoropyrimidine-2,4,6-triol (767-80-6)

Guidance literature:

With hydrogenchloride; water; pH=2;

upstream raw materials:

fluoromalonic acid diethyl ester

urea

BARBITURIC ACID

dimethyl 2-fluoromalonate

Downstream raw materials:

2-chloro-5-fluoro-4,6-dimethylpyrimidine

Refernces

• 1、 -. "Heterocyclic Compound". Paragraph 1839; 1840. . Retrieved 2018/06/15.
• 2、 -. "PEPTIDE DEFORMYLASE INHIBITORS". Page/Page column 70. . Retrieved 2013/06/27.