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Hydroxy Itraconazole

CAT: 0013-GTR19178883-06Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19178883-06Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Hydroxy Itraconazole (R63373) is a triazole antifungal agent investigated for its potential role in oncology research. Studies explore its effects on tumor biology in both cellular (in vitro) and animal (in vivo) models, focusing on mechanisms such as Hedgehog signaling pathway inhibition.
CAS Number
112559-91-8
Product Name Alternative
Antifungal, Hydroxy Itraconazole, Hydroxyitraconazole, R 63373, R63373, R-63373
Field of Research
Infectious Disease & Virology, Metabolism Research, Pharmacology & Drug Discovery
Purity
99.59% (May vary between batches)
Solubility
DMSO:80 mg/mL (110.86 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:3.3 mg/mL (4.57 mM)
Smiles
O=C1N (N=CN1C2=CC=C (C=C2) N3CCN (C4=CC=C (OCC5OC (OC5) (C6=CC=C (Cl) C=C6Cl) CN7N=CN=C7) C=C4) CC3) C (C) C (O) C
Molecular Formula
C35H38Cl2N8O5
Molecular Weight
721.63
Storage Conditions
Store at low temperature | Powder: -20°C for 3 years | In solvent: -80°C for 1 year | Shipping with blue ice/Shipping at ambient temperature.
Notes
For research use only.

Chemical Information

4-(4-(4-(4-((2-(2,4-Dichlorophenyl)-2-((1H-1,2,4-triazol-1-yl)methyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-(3-hydroxybutan-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

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CAS Number112559-91-8
PubChem CID108222
IUPAC Name4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
Molecular FormulaC35H38Cl2N8O5
Molecular Weight721.6
XLogP4.5
Topological Polar Surface Area121
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count50
Formal Charge0
Complexity1150
SMILES
CC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
InChI
InChI=1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3
InChIKey
ISJVOEOJQLKSJU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(4-(4-(4-((2-(2,4-Dichlorophenyl)-2-((1H-1,2,4-triazol-1-yl)methyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-(3-hydroxybutan-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CAS: 112559-91-8
CID: 108222
Formula: C35H38Cl2N8O5
MW: 721.6
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight721.6
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass720.2342217
Monoisotopic Mass720.2342217
Topological Polar Surface Area121 Ų
Heavy Atom Count50
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
FH24024-01Hydroxy itraconazole
T11585-01Hydroxy Itraconazole D8
HY-12772S3Hydroxy Itraconazole-d6
HY-12772RHydroxy Itraconazole (Standard)
MBS539905-01Hydroxy-itraconazole (powder)
HY-12772ARel-Hydroxy Itraconazole
HY-12772S-01Hydroxy Itraconazole-d8

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