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Fluconazole-[d4]

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General Information
Catalog: BLP-012679
CAS: 1124197-58-5
Molecular Formula: C13H8D4F2N6O
Molecular Weight: 310.30

Chemical Structure

Description	Fluconazole-[d4] is the labelled analogue of Fluconazole. Fluconazole is a triazole antifungal agent that is effective against most Candida strains.
Synonyms	Fluconazole D4; α-(2,4-Difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-ethanol-d4
IUPAC Name	1,1,3,3-tetradeuterio-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
Related CAS	86386-73-4 (unlabelled)
Isomeric SMILES	[2H]C([2H])(C(C1=C(C=C(C=C1)F)F)(C([2H])([2H])N2C=NC=N2)O)N3C=NC=N3
Canonical SMILES	C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O
InChI	InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2/i4D2,5D2
InChI Key	RFHAOTPXVQNOHP-CQOLUAMGSA-N
Boiling Point	579.8±60.0 °C at 760 mmHg
Melting Point	136-138°C
Purity	95% by HPLC; 95% atom D
Density	1.5±0.1 g/cm3
Solubility	Soluble in DMSO, Ethanol, Methanol
Appearance	White to Off-white Solid
Storage	Store at -20°C