Chemical Properties of Itraconazole

InChI

InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3

InChI Key

VHVPQPYKVGDNFY-UHFFFAOYSA-N

Formula

C35H38Cl2N8O4

SMILES

CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O

Molecular Weight¹

705.65

Other Names

• 4-(4-(4-(4-((2-((1H-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-(sec-butyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
• Orungal

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-8.96		Crippen Calculated Property
logPoct/wat	5.577		Crippen Calculated Property
McVol	499.890	ml/mol	McGowan Calculated Property
Ttriple	[346.85; 362.15]	K
Ttriple	362.15	K	A SAXS-...
Ttriple	346.85	K	A SAXS-...

Similar Compounds

Find more compounds similar to Itraconazole.

Sources

• Crippen Method
• Crippen Method
• A SAXS-WAXS study of the endothermic transitions in amorphous or supercooled liquid itraconazole
• McGowan Method

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