4-Defluoro-4-(1H-1,2,4-triazol-1-yl) Fluconazole

Base Information

• Chemical Name: 4-Defluoro-4-(1H-1,2,4-triazol-1-yl) Fluconazole
• CAS No.: 871550-15-1
• Molecular Formula: C₁₅H₁₄FN₉O
• Molecular Weight: 355.334
• Hs Code.: 2933990090
• European Community (EC) Number: 641-947-5
• UNII: AN4DW1HE06
• DSSTox Substance ID: DTXSID70236152
• Wikidata: Q27274018
• Mol file: 871550-15-1.mol

Synonyms:871550-15-1;4-Defluoro-4-(1H-1,2,4-triazol-1-yl) Fluconazole;Fluconazole impurity B;2-(2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl)-1,3-di(1H-1,2,4-triazol-1-yl)propan-2-ol;2-[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;AN4DW1HE06;2-(2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol;4-Defluoro-4-(1H-1,2,4-triazol-1-yl)Fluconazole-d4;2-[2-Fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol;UNII-AN4DW1HE06;Fluconazole impurity B [EP];Fluconazole specified impurity B [EP];DTXSID70236152;BCP18290;WJB55015;AKOS022175034;FLUCONAZOLE IMPURITY B [WHO-IP];1H-1,2,4-Triazole-1-ethanol, alpha-(2-fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl)-alpha-(1H-1,2,4-triazol-1-ylmethyl)-;FLUCONAZOLE IMPURITY B [EP IMPURITY];FT-0665573;F19243;A900039;Q27274018;1H-1,2,4-TRIAZOLE-1-ETHANOL, .ALPHA.-(2-FLUORO-4-(1H-1,2,4-TRIAZOL-1-YL)PHENYL)-.ALPHA.-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-;alpha-[2-fluoro-4-(1H-1,2,4-triazol-1-yl)phenyl]-alpha-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-Triazole-1-ethanol;Fluconazole Imp. B (EP);Fluconazole USP Related Compound A;Fluconazole USP RC A;Fluconazole Related Compound A;Fluconazole Impurity B

Chemical Property of 4-Defluoro-4-(1H-1,2,4-triazol-1-yl) Fluconazole

Chemical Property:

• Boiling Point: 716.2±70.0 °C(Predicted)
• PKA: 10.92±0.29(Predicted)
• PSA: 112.36000
• Density: 1.57
• LogP: 0.17740
• Storage Temp.: Refrigerator
• Solubility.: Acetonitrile (Slightly), DMSO (Slightly), Methanol (Slightly)
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 355.13053427
• Heavy Atom Count: 26
• Complexity: 454

Purity/Quality:

97% ^*data from raw suppliers

4-Defluoro-4-(1H-1,2,4-triazol-1-yl)Fluconazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1N2C=NC=N2)F)C(CN3C=NC=N3)(CN4C=NC=N4)O
• Uses: 4-Defluoro-4-(1H-1,2,4-triazol-1-yl) Fluconazole (Fluconazole EP Impurity B) is an impurity of the antifungal agent Fluconazole (F421000). 4-Defluoro-4-(1H-1,2,4-triazol-1-yl) Fluconazole is an impurity of the antifungal agent Fluconazole (F421000).