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Ketoconazole

CAS Registry Number®

65277-42-1

CAS Name

Ketoconazole

Molecular Formula

C26H28Cl2N4O4

Molecular Mass

531.43

Cite this Page

Ketoconazole.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=65277-42-1 (retrieved 2024-11-22) (CAS RN: 65277-42-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    146 °C

  • Density (2)

    1.30 g/cm³ (solid)

Source(s)

Other Names and Identifiers

InChI

InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/s2

InChIKey

InChIKey=XMAYWYJOQHXEEK-MKNUCDGGNA-N

SMILES

C([C@]1(O[C@@H](COC2=CC=C(C=C2)N3CCN(C(C)=O)CC3)CO1)C4=C(Cl)C=C(Cl)C=C4)N5C=CN=C5

Canonical SMILES

O=C(N1CCN(C2=CC=C(OCC3OC(OC3)(C4=CC=C(Cl)C=C4Cl)CN5C=NC=C5)C=C2)CC1)C

Other Names for this Substance

  • Ethanone, 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]-, rel-
  • Piperazine, 1-acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, cis-
  • Piperazine, 1-acetyl-4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, rel-
  • rel-1-[4-[4-[[(2R,4S)-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]ethanone
  • Ketoconazole

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Deleted or Replaced CAS Registry Numbers

72093-26-6

CAS INSIGHTSTM
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