Itraconazole

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  • Identifiers

    CAS number
    84625-61-6

    Molecular formula
    C35H38Cl2N8O4

    SMILES
    CCC(C)N1C(=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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 48.82%
    Roasted 31.29%
    Animal 26.11%
    Cooked 25.25%
    Savory 23.32%
    Grape 23.12%
    Meaty 22.85%
    Nutty 21.59%
    Burnt 20.88%
    Popcorn 18.68%

     

    Flavor
    Bitter 86.1%
    Odorless 25.77%
    Bland 20.49%
    Cedarleaf 20.19%
    Sweet-like 20.08%
    Cereal 19.44%
    Very strong 19.37%
    Indole 19.08%
    Nitrile 18.95%
    Scallion 18.83%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    5.7

    pKa est.
    5.95 (weak acid)

    Molecular weight
    705.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1726°C

    Melting point expt.

    • 168-170
    • 166.2 °C

    Flash point

    • 316.05 ˚C est.

    Solubility expt.

    • Practically insoluble in water and dilute acidic solutions
    • 9.64e-03 g/L

  • Synonyms

    • itraconazole
    • 84625-61-6
    • Oriconazole
    • Sporanox
    • Itraconazol
    • Sporonox
    • Fungitraxx
    • Itraconazolo
    • Onmel
    • Itraconazolum
    • Candistat
    • Canditral
    • Itralek
    • Sempera
    • Sporamelt
    • Traconal
    • Triasporin
    • Sporal
    • Itrac
    • Cladosal 100
    • Spherazole CR
    • Spherazole IR
    • 2-butan-2-yl-4-[4-[4-[4-[[(2R,4S)-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
    • DTXSID3023180
    • NSC-759239
    • 304NUG5GF4
    • CHEBI:6076
    • DTXCID903180
    • R-51211
    • R51211
    • Sporanos
    • R 51211
    • 1-(butan-2-yl)-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)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
    • 3H-1,2,4-Triazol-3-one, 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-(1-methylpropyl)-
    • R 51,211
    • Itrafungol
    • Lozanoc
    • Sporanox-pulse
    • Itraconazole Oral
    • Sporanox i.v.
    • (+-)-1-sec-Butyl-4-(p-(4-(p-(((2R*,4S*)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-1-piperazinyl)phenyl)-delta(sup 2)-1,2,4-triazolin-5-one
    • 1-(butan-2-yl)-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)piperazin-1-yl)phenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
    • 2-butan-2-yl-4-(4-(4-(4-(((2R,4S)-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
    • TOLSURA
    • RefChem:5928
    • J02AC02
    • 617-596-9
    • Itrizole (TN)
    • 873066-43-4
    • Sporanox (TN)
    • ITCZ
    • Itraconazole (Sporanox)
    • Itraconazol [Spanish]
    • Itraconazolum [Latin]
    • C35H38Cl2N8O4
    • cis-Itraconazole
    • MFCD00941396
    • ITZ
    • 2-(butan-2-yl)-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)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
    • 4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one
    • 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)-
    • CAS-84625-61-6
    • 84604-65-9
    • Itraconazolum;
    • Itraconazol;
    • Oriconazole;
    • Itrizole;
    • Sporanox;
    • Sporal;
    • Sporaz;
    • Itraconazole CRS
    • Sporanox(TM)
    • NCGC00018268-03
    • Itraconazole & Nyotran
    • Itraconazole (Standard)
    • ITRACONAZOLE [MI]
    • ITRACONAZOLE [INN]
    • ITRACONAZOLE [JAN]
    • ITRACONAZOLE [USAN]
    • Itraconazole (JP18/USP)
    • ITRACONAZOLE [VANDF]
    • SCHEMBL23934
    • ITRACONAZOLE [MART.]
    • MLS006011958
    • CHEMBL22587
    • ITRACONAZOLE [USP-RS]
    • ITRACONAZOLE [WHO-DD]
    • orb1310057
    • SCHEMBL27256172
    • GTPL11426
    • ITRACONAZOLE [GREEN BOOK]
    • Itraconazole & Bovine Lactoferrin
    • ITRACONAZOLE [EP IMPURITY]
    • ITRACONAZOLE [ORANGE BOOK]
    • Pharmakon1600-01505756
    • ITRACONAZOLE [EP MONOGRAPH]
    • MSK14876
    • ITRACONAZOLE [USP MONOGRAPH]
    • Tox21_110854
    • AC-542
    • BDBM50127138
    • EBC-13184
    • HY-17514R
    • NSC759239
    • s2476
    • AKOS015842738
    • AKOS015961385
    • Tox21_110854_1
    • CCG-270391
    • DB01167
    • FB24741
    • Itraconazole for system suitability CRS
    • KS-1268
    • NCGC00274068-01
    • NCGC00274068-02
    • NCGC00274068-07
    • 1-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
    • HY-17514
    • SMR001827898
    • SY057462
    • Itraconazole & Nyotran(Liposomal Nystatin)
    • SBI-0206914.P001
    • ITRACONAZOLE (EMA EPAR: VETERINARY)
    • NS00003507
    • SW219756-1
    • Itraconazole 2.0 mg/ml in Dimethyl Sulfoxide
    • D00350
    • 84625-61-6

  • Applications

    Itraconazole, CAS 84625-61-6, is principally used as an antifungal active pharmaceutical ingredient (API) in the pharmaceutical industry, formulated into prescription medications in oral and topical dosage forms. It is also used in veterinary medicine in antifungal formulations for animals. In pharmaceutical R&D, itraconazole is employed in formulation development and solubility/stability studies as a reference compound for azole antifungals. It serves in contract manufacturing and generic drug development as a widely used API for azole antifungal products. In addition, it may be evaluated in early-stage research and process development as part of chemical libraries of antifungal agents. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.26
    methanol 0.67
    isopropanol 0.17
    water 0.0
    ethyl acetate 3.65
    n-propanol 0.27
    acetone 4.42
    n-butanol 0.22
    acetonitrile 1.62
    DMF 24.98
    toluene 3.31
    isobutanol 0.26
    1,4-dioxane 5.86
    methyl acetate 5.94
    THF 11.37
    2-butanone 6.69
    n-pentanol 0.35
    sec-butanol 0.29
    n-hexane 0.02
    ethylene glycol 0.27
    NMP 65.9
    cyclohexane 0.06
    DMSO 7.04
    n-butyl acetate 2.46
    n-octanol 0.52
    chloroform 402.26
    n-propyl acetate 2.9
    acetic acid 5.73
    dichloromethane 304.16
    cyclohexanone 17.59
    propylene glycol 0.37
    isopropyl acetate 2.07
    DMAc 58.08
    2-ethoxyethanol 2.27
    isopentanol 0.3
    n-heptane 0.03
    ethyl formate 3.96
    1,2-dichloroethane 35.41
    n-hexanol 0.28
    2-methoxyethanol 2.57
    isobutyl acetate 1.86
    tetrachloromethane 6.39
    n-pentyl acetate 3.51
    transcutol 5.15
    n-heptanol 0.44
    ethylbenzene 0.8
    MIBK 1.58
    2-propoxyethanol 3.04
    tert-butanol 0.25
    MTBE 0.68
    2-butoxyethanol 2.66
    propionic acid 2.88
    o-xylene 1.49
    formic acid 3.37
    diethyl ether 0.53
    m-xylene 1.19
    p-xylene 1.42
    chlorobenzene 17.48
    dimethyl carbonate 8.08
    n-octane 0.02
    formamide 3.92
    cyclopentanone 25.76
    2-pentanone 2.82
    anisole 3.34
    cyclopentyl methyl ether 2.83
    gamma-butyrolactone 33.54
    1-methoxy-2-propanol 1.93
    pyridine 23.75
    3-pentanone 4.07
    furfural 44.62
    n-dodecane 0.03
    diethylene glycol 2.15
    diisopropyl ether 0.16
    tert-amyl alcohol 0.47
    acetylacetone 9.42
    n-hexadecane 0.04
    acetophenone 7.5
    methyl propionate 6.1
    isopentyl acetate 2.28
    trichloroethylene 266.83
    n-nonanol 0.63
    cyclohexanol 0.75
    benzyl alcohol 3.69
    2-ethylhexanol 0.39
    isooctanol 0.48
    dipropyl ether 0.65
    1,2-dichlorobenzene 19.69
    ethyl lactate 2.75
    propylene carbonate 17.99
    n-methylformamide 6.76
    2-pentanol 0.16
    n-pentane 0.02
    1-propoxy-2-propanol 2.08
    1-methoxy-2-propyl acetate 5.66
    2-(2-methoxypropoxy) propanol 4.69
    mesitylene 0.45
    ε-caprolactone 17.11
    p-cymene 0.59
    epichlorohydrin 49.22
    1,1,1-trichloroethane 29.49
    2-aminoethanol 0.44
    morpholine-4-carbaldehyde 32.07
    sulfolane 35.94
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 4.69
    n-hexyl acetate 2.99
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 3.92
    sec-butyl acetate 1.72
    tert-butyl acetate 1.94
    decalin 0.04
    glycerin 1.32
    diglyme 9.11
    acrylic acid 5.64
    isopropyl myristate 1.04
    n-butyric acid 2.84
    acetyl acetate 5.96
    di(2-ethylhexyl) phthalate 2.99
    ethyl propionate 2.76
    nitromethane 23.48
    1,2-diethoxyethane 2.22
    benzonitrile 7.78
    trioctyl phosphate 1.34
    1-bromopropane 4.79
    gamma-valerolactone 48.26
    n-decanol 0.42
    triethyl phosphate 2.5
    4-methyl-2-pentanol 0.17
    propionitrile 1.66
    vinylene carbonate 27.28
    1,1,2-trichlorotrifluoroethane 65.69
    DMS 6.48
    cumene 0.43
    2-octanol 0.33
    2-hexanone 3.22
    octyl acetate 1.76
    limonene 0.72
    1,2-dimethoxyethane 5.53
    ethyl orthosilicate 1.86
    tributyl phosphate 1.61
    diacetone alcohol 2.67
    N,N-dimethylaniline 2.06
    acrylonitrile 5.52
    aniline 4.05
    1,3-propanediol 0.53
    bromobenzene 23.75
    dibromomethane 80.56
    1,1,2,2-tetrachloroethane 129.09
    2-methyl-cyclohexyl acetate 3.0
    tetrabutyl urea 3.12
    diisobutyl methanol 0.22
    2-phenylethanol 2.88
    styrene 1.44
    dioctyl adipate 3.08
    dimethyl sulfate 19.07
    ethyl butyrate 2.52
    methyl lactate 5.0
    butyl lactate 3.52
    diethyl carbonate 2.31
    propanediol butyl ether 2.3
    triethyl orthoformate 2.46
    p-tert-butyltoluene 0.47
    methyl 4-tert-butylbenzoate 5.58
    morpholine 5.98
    tert-butylamine 0.12
    n-dodecanol 0.29
    dimethoxymethane 6.67
    ethylene carbonate 14.46
    cyrene 10.72
    2-ethoxyethyl acetate 7.51
    2-ethylhexyl acetate 2.19
    1,2,4-trichlorobenzene 32.85
    4-methylpyridine 15.68
    dibutyl ether 0.64
    2,6-dimethyl-4-heptanol 0.22
    DEF 8.11
    dimethyl isosorbide 10.42
    tetrachloroethylene 61.41
    eugenol 5.85
    triacetin 7.78
    span 80 3.81
    1,4-butanediol 0.4
    1,1-dichloroethane 25.63
    2-methyl-1-pentanol 0.52
    methyl formate 8.07
    2-methyl-1-butanol 0.36
    n-decane 0.05
    butyronitrile 1.08
    3,7-dimethyl-1-octanol 0.54
    1-chlorooctane 0.49
    1-chlorotetradecane 0.18
    n-nonane 0.03
    undecane 0.04
    tert-butylcyclohexane 0.03
    cyclooctane 0.02
    cyclopentanol 1.16
    tetrahydropyran 2.75
    tert-amyl methyl ether 0.87
    2,5,8-trioxanonane 7.26
    1-hexene 0.14
    2-isopropoxyethanol 1.75
    2,2,2-trifluoroethanol 5.88
    methyl butyrate 4.23

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction