Itraconazole

CAS Registry Number®

84625-61-6

CAS Name

Itraconazole

Molecular Formula

C35H38Cl2N8O4

Molecular Mass

705.63

Cite this Page

Itraconazole.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=84625-61-6 (retrieved 2024-11-23) (CAS RN: 84625-61-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    166.2 °C

  • Density (2)

    1.27 g/cm³

Source(s)

Other Names and Identifiers

InChI

InChI=1/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/t25?,31-,35-/s2

InChIKey

InChIKey=VHVPQPYKVGDNFY-WGEGMAFPNA-N

SMILES

C([C@]1(O[C@@H](COC2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)N5C(=O)N(C(CC)C)N=C5)CO1)C6=C(Cl)C=C(Cl)C=C6)N7C=NC=N7

Canonical 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)CC

Other Names for this Substance

  • 3H-1,2,4-Triazol-3-one, 4-[4-[4-[4-[[(2R,4S)-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-(1-methylpropyl)-, rel-
  • rel-4-[4-[4-[4-[[(2R,4S)-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-(1-methylpropyl)-3H-1,2,4-triazol-3-one
  • Itraconazole
  • R 51211
  • Oriconazole

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