4,5,6-Trifluoropyrimidine

Base Information

• Chemical Name: 4,5,6-Trifluoropyrimidine
• CAS No.: 17573-78-3
• Molecular Formula: C4HF3N2
• Molecular Weight: 134.061
• Hs Code.: 29335990
• European Community (EC) Number: 631-509-1
• DSSTox Substance ID: DTXSID30393770
• Nikkaji Number: J2.820.214H
• Wikidata: Q72513367
• Mol file: 17573-78-3.mol

Synonyms:4,5,6-trifluoropyrimidine;17573-78-3;Pyrimidine, 4,5,6-trifluoro-;MFCD05662363;SCHEMBL83611;AMY110;4,5,6-tris(fluoranyl)pyrimidine;DTXSID30393770;AQKOJKCYBNUFLU-UHFFFAOYSA-N;4,5,6-Trifluoropyrimidine, 96%;BBL100553;STL554347;AKOS005254692;SB57312;DS-12515;CS-0020084;FT-0600143;C73350;EN300-7348252;A812109;J-011129;J-514063

Chemical Property of 4,5,6-Trifluoropyrimidine

Chemical Property:

• Vapor Pressure: 9.56mmHg at 25°C
• Refractive Index: 1.4087
• Boiling Point: 135.4 °C at 760 mmHg
• PKA: -6.10±0.26(Predicted)
• Flash Point: 35.7 °C
• PSA: 25.78000
• Density: 1.514 g/cm³
• LogP: 0.89390
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility.: Acetone, Chloroform, Methanol (Slightly)
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 134.00918253
• Heavy Atom Count: 9
• Complexity: 89.8

Purity/Quality:

97% ^*data from raw suppliers

4,5,6-Trifluoropyrimidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NC(=C(C(=N1)F)F)F
• Uses: 4,5,6-Trifluoropyrimidine is a starting material for the preparation of O-linked pyrimidinamine-based compounds as deoxycytidine kinase inhibitors. These inhibitors are useful for treatment of cancer.

Technology Process of 4,5,6-Trifluoropyrimidine

There total 4 articles about 4,5,6-Trifluoropyrimidine 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: 70.7%

5-chloro-4,6-difluoro-pyrimidine (25096-66-6) → 4,5,6-trifluoropyrimidine (17573-78-3)

Guidance literature:

With potassium fluoride; tetraphenylphosphonium bromide; In thiophene; at 240 ℃; for 24h; under 3750.38 - 8250.83 Torr;

Reference yield: 66.0%

4,5,6-trichloropyrimidine (1780-27-4) → 4,5,6-trifluoropyrimidine (17573-78-3)

Guidance literature:

With potassium fluoride; nitrobenzene; 1,3-dimethyl-2-(N',N',N",N"-tetramethylguanidino)-4,5-dihydro-3H-imidazolium chloride; In sulfolane; at 45 - 220 ℃; for 17h; under 4875.49 Torr;

Reference yield: 50.0%

4,5,6-trichloropyrimidine (1780-27-4) → 4,5,6-trifluoropyrimidine (17573-78-3) + 5-chloro-4,6-difluoro-pyrimidine (25096-66-6)

Guidance literature:

With potassium fluoride; In sulfolane; at 20 - 220 ℃; for 10h; under 3750.38 - 6150.62 Torr;

upstream raw materials:

5-chloro-4,6-difluoro-pyrimidine

4,5,6-trichloropyrimidine

tetraphenylphosphonium bromide

Downstream raw materials:

N-methyl-(E)-2-[2-(5,6-difluoro-pyrimidin-4-yloxy)-phenyl]-2-methoxyiminoacetamide

4-(3-fluorophenoxy)-5,6-difluoropyrimidine

methyl 2-[2-(5,6-difluoro-4-pyrimidinyloxy)-phenyl]-3-methyloxy-acrylate

3-{1-[2-(4,5-difluoropyrimid-6-yloxy)-phenyl]-1-(methoximino)-methyl}-5,6-dihydro-4H-1,2,4-oxadiazine