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Butyl Itraconazole

CAT: 0024-sc-207386Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-207386Size:1 mg
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CAS Number
89848-51-1

Chemical Information

Butyl itraconazole
CAS Number89848-51-1
PubChem CID56593986
IUPAC Name2-butyl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
Molecular FormulaC35H38Cl2N8O4
Molecular Weight705.6
XLogP5.6
Topological Polar Surface Area101
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count49
Formal Charge0
Complexity1100
SMILES
CCCCN1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5CO[C@@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
InChI
InChI=1S/C35H38Cl2N8O4/c1-2-3-14-45-34(46)44(25-40-45)29-7-5-27(6-8-29)41-15-17-42(18-16-41)28-9-11-30(12-10-28)47-20-31-21-48-35(49-31,22-43-24-38-23-39-43)32-13-4-26(36)19-33(32)37/h4-13,19,23-25,31H,2-3,14-18,20-22H2,1H3/t31-,35-/m1/s1
InChIKey
MSRHZFCRISNCIN-CYEXUTLASA-N
Chemical Structure
2D Structure
2D structure of Butyl itraconazole
CAS: 89848-51-1
CID: 56593986
Formula: C35H38Cl2N8O4
MW: 705.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight705.6
XLogP35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass704.2393071
Monoisotopic Mass704.2393071
Topological Polar Surface Area101 Ų
Heavy Atom Count49
Formal Charge0
Complexity1100
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

Related Products

CatalogName
sc-205724AItraconazole
sc-205724Itraconazole
sc-207778Keto Itraconazole
sc-215996Trans Itraconazole
sc-211607-CWHydroxy Itraconazole
sc-211607AHydroxy Itraconazole
sc-211607Hydroxy Itraconazole
sc-211607CHydroxy Itraconazole
sc-488860Itraconazole-d3
sc-211607BHydroxy Itraconazole

Alternative Products

CatalogName
263415-01Butyl itraconazole
446130-01Des- (2-butyl) N-Allyl Itraconazole
TRC-D297563-500MGDes-(2-butyl) N-Allyl Itraconazole
446131-01Des- (2-butyl) N-Allyl Itraconazole-D5
TRC-D297564-100MGDes-(2-butyl) N-Allyl Itraconazole-D5
446129-01Des- (1- (sec-butyl) -1H-1,2,4-triazol-5 (4H) -one) Itraconazole
B2104-200Itraconazole

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