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Ketoconazole

CAT: 1410-M15479-03Size: 1 mL x 10 mM in DMSODry Ice: NoHazardous: No
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CAT#:1410-M15479-03Size:1 mL x 10 mM in DMSO
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Ketoconazole is an imidazole anti-fungal agent, a CYP3A4 inhibitor.
CAS Number
65277-42-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
531.43
Molecular Formula
C26H28Cl2N4O4
Notes
Research use only, not for human use.
Receptor
12-hydroxylase| 17-hydroxylase| Steroid 21-hydroxylase| Testosterone 6 beta-hydroxylase| Cyclosporine oxidase| CYP24A1| CYP3A4

Chemical Information

Ketoconazole

(2S,4R)-ketoconazole is a cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine which dioxolane moiety has (2S,4R)-configuration. It is an enantiomer of a (2R,4S)-ketoconazole.

CAS Number65277-42-1
PubChem CID47576
IUPAC Name1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
Molecular FormulaC26H28Cl2N4O4
Molecular Weight531.4
XLogP4.3
Topological Polar Surface Area69.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity735
SMILES
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@@](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-/m1/s1
InChIKey
XMAYWYJOQHXEEK-ZEQKJWHPSA-N
Chemical Structure
2D Structure
2D structure of Ketoconazole
CAS: 65277-42-1
CID: 47576
Formula: C26H28Cl2N4O4
MW: 531.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight531.4
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass530.1487608
Monoisotopic Mass530.1487608
Topological Polar Surface Area69.1 Ų
Heavy Atom Count36
Formal Charge0
Complexity735
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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318079Ketoconazole
HY-B0105A-01(+) -Ketoconazole
MBS5754211-01(+)-Ketoconazole
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