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Ketoconazole-[d3]

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Ketoconazole-[d3]

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General Information
Catalog: BLP-011597
CAS: 1217766-70-5
Molecular Formula: C26H25D3Cl2N4O4
Molecular Weight: 534.45

Chemical Structure

Description	Ketoconazole-[d3] is the labelled analogue of Ketoconazole, which is an inhibitor of cytochrome P-450 dependent enzymes in the biosynthesis of steroid hormones in vivo.
Synonyms	rel-1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]ethanone-d3; cis-1-Acetyl-d3-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine; (+/-)-Ketoconazole-d3; Brizoral-d3; Fungarest-d3; Fungoral-d3; Ketoderm-d3; Ketoisdin-d3; Ketozoral-d3; Nizoral-d3; Nizral-d3; Onofin K-d3; Orifungal M-d3; Panfungol-d3; R 41400-d3
IUPAC Name	2,2,2-trideuterio-1-[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/i1D3
InChI Key	XMAYWYJOQHXEEK-SIULDFEJSA-N
Melting Point	147-149°C
Purity	98% by HPLC; 99% atom D
Solubility	Soluble in Chloroform (Slightly), Methanol (Slightly, Heated)
Appearance	Off-white to Pale Yellow Solid
Storage	Store at -20°C

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