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Hydroxy itraconazole

CAT: 0926-FH24024-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-FH24024-02Size:2 mg
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CAS Number
112559-91-8
Synonyms
4-[4-[4-[4-[[2- (2,4-Dichlorophenyl) -2- (1H-1,2,4-triazol-1-ylmethyl) -1 ,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl] phenyl]-2 ,4-dihydro-2- (2-hydroxy-1-methylpropyl) -3H-1,2,4-triazol-3-one
MDL Number
MFCD28988770
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
Molecular Formula
C35H38Cl2N8O5
Molecular Weight
721.63 g/mol
Controlled
No

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
HY-12772-01Hydroxy Itraconazole
HY-12772S3Hydroxy Itraconazole-d6
HY-12772RHydroxy Itraconazole (Standard)
T11585-01Hydroxy Itraconazole D8
MBS539905-01Hydroxy-itraconazole (powder)
HY-12772ARel-Hydroxy Itraconazole
HY-12772S-01Hydroxy Itraconazole-d8
TRC-H943602-10MGHydroxy Itraconazole-d5

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