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(±)-Ketoconazole-[d4]

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General Information
Catalog: BLP-013923
CAS: 1398065-75-2
Molecular Formula: C26H24D4Cl2N4O4
Molecular Weight: 535.46

Chemical Structure

Description	(±)-Ketoconazole-[d4] (cis-isomers) is the labelled analogue of (±)-Ketoconazole, which is a synthetic imidazole antifungal drug used to treat fungal infections.
Synonyms	(+/-)-Ketoconazole-d4 (piperazine-3,3,5,5-d4) (cis-isomers); (±)-Ketoconazole-d4; cis-1-Acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-d4
IUPAC Name	1-[3,3,5,5-tetradeuterio-4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
Related CAS	65277-42-1 (unlabelled)
Canonical SMILES	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
InChI	InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1/i12D2,13D2
InChI Key	XMAYWYJOQHXEEK-DNYYUWHPSA-N
Purity	95% by HPLC; 98% atom D
Solubility	Soluble in Methanol
Appearance	White Powder
Storage	Store at -20°C