Flunidazole

Base Information

• Chemical Name: Flunidazole
• CAS No.: 4548-15-6
• Molecular Formula: C11H10 F N3 O3
• Molecular Weight: 251.217
• Hs Code.: 2933290090
• NSC Number: 323560
• UNII: I047971MRN
• DSSTox Substance ID: DTXSID50196523
• Nikkaji Number: J8.746G
• Wikidata: Q27280186
• NCI Thesaurus Code: C169990
• ChEMBL ID: CHEMBL2105090
• Mol file: 4548-15-6.mol

Synonyms:flunidazole;MK-915

Chemical Property of Flunidazole

Chemical Property:

• Vapor Pressure: 1.73E-09mmHg at 25°C
• Melting Point: 165-167 °C
• Boiling Point: 466.1°Cat760mmHg
• PKA: 14.33±0.10(Predicted)
• Flash Point: 235.7°C
• PSA: 83.87000
• Density: 1.44g/cm³
• LogP: 2.11290
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 251.07061935
• Heavy Atom Count: 18
• Complexity: 292

Purity/Quality:

99%min ^*data from raw suppliers

FLUNIDAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NC=C(N2CCO)[N+](=O)[O-])F
• Uses: Antiprotozoal.

Technology Process of Flunidazole

There total 2 articles about Flunidazole 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:

concentrated NH4 OH + 2-methyl-1,3-dioxolenium fluoroborate + 2-(4-fluoro-phenyl)-1-methoxymethyl-4-nitro-1H-imidazole (52454-16-7) → 2-(p-fluorophenyl)-1-(2'-hydroxyethyl)-5-nitroimidazole (4548-15-6)

Guidance literature:

With sodium hydroxide; hydrogen bromide; In methanol; dichloromethane; water;

Reference yield:

→ 2-(p-fluorophenyl)-1-(2'-hydroxyethyl)-5-nitroimidazole (4548-15-6)

Guidance literature:

2-Methyl-1,3-dioxolenium-^-, 2-(p-Fluorphenyl)-4(5)-nitroimidazol (Rkt. laeuft auch mit den entspr. Salzen mit BF4^-; SbF6^-);

Reference yield: 86.0%

potassium tetrachloroplatinate(II) (10025-99-7) + 2-(p-fluorophenyl)-1-(2'-hydroxyethyl)-5-nitroimidazole (4548-15-6) → (NO2CCHNC(C6H4F)N(CH2CH2OH))2PtCl2 (84431-21-0)

Guidance literature:

In water; solid ligand added to aq. soln. of K2(PtCl4), stirred at 50 °C for 1 h; ppt. filtered, washed with EtOH/Et2O, Et2O, dried in vac.; elem. anal.;

DOI:10.1039/DT9850000795

upstream raw materials:

2-(4-fluoro-phenyl)-1-methoxymethyl-4-nitro-1H-imidazole

Downstream raw materials:

2-[2-(4-fluorophenyl)-5-nitroimidazol-1-yl]ethyl 3,4,5-triacetoxybenzoate

1-(2-hydroxyethyl)-2-(4-fluorophenyl)-5-nitroimidazole acetate

(NO₂CCHNC(C₆H₄F)N(CH₂CH₂OH))2PtCl₂

Refernces

• 1、 Grabowski,Liu,Salce,Schoenewaldt. "An efficient and selective method for the synthesis of 2 (4 fluorophenyl) 1 (2 hydroxyethyl) 5 nitroimidazole (Flunidazole)". . p. 547 - 549. Retrieved 2007/10/09.