Posaconazole

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  • Identifiers

    CAS number
    171228-49-2

    Molecular formula
    C37H42F2N8O4

    SMILES
    CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 51.51%
    Roasted 26.92%
    Savory 25.4%
    Animal 24.87%
    Cooked 24.67%
    Grape 23.97%
    Meaty 23.86%
    Burnt 20.48%
    Milky 19.69%
    Bitter 19.05%

     

    Flavor
    Bitter 87.02%
    Odorless 29.42%
    Bland 22.17%
    Sweet-like 20.86%
    Cedarleaf 19.91%
    Very strong 19.11%
    Nitrile 19.02%
    Cereal 18.97%
    Indole 18.79%
    Alkaline 18.47%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    7.01 (neutral)

    Molecular weight
    700.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    1553°C

    Melting point expt.

    • 170-172 °C

    Flash point

    • 316.25 ˚C est.

    Solubility expt.

    • Insoluble

  • Synonyms

    • Posaconazole
    • 171228-49-2
    • Noxafil
    • Sch 56592
    • SCH-56592
    • SCH56592
    • posaconazol
    • Schering 56592
    • 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
    • (-)-POSACONAZOLE
    • 6TK1G07BHZ
    • DTXSID6049066
    • CHEBI:64355
    • DTXCID401474254
    • 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-({4-[4-(4-{1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenoxy}methyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol
    • 4-(p-(4-(p-(((3R,5R)-5-(2,4-Difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furyl)methoxy)phenyl)-1-piperazinyl)phenyl)-1-((1S,2S)-1-ethyl-2-hydroxypropyl)-delta(sup 2)-1,2,4-triazolin-5-one
    • posaconazolum
    • 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-((4-(4-(4-(1-((2S,3S)-2-hydroxypentan-3-yl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)phenyl)piperazin-1-yl)phenoxy)methyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol
    • 4-(4-(4-(4-(((3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2S,3S)-2-hydroxypentan-3-yl)-1,2,4-triazol-3-one
    • 4-{4-[4-(4-{[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
    • RefChem:56731
    • Posaconazole Delayed-Release
    • NOXAFIL POWDERMIX KIT
    • J02AC04
    • 4-(4-(4-(4-(((5R)-5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-ylmethyl)oxolan-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-1-((2S,3S)-2-hydroxypentan-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
    • Posaconazole SP
    • MFCD00941162
    • 4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-TRIAZOL-1-YL)METHYL)-5-(2,4-DIFLUOROPHENYL)TETRAHYDROFURAN-3-YL)METHOXY)PHENYL)PIPERAZIN-1-YL)PHENYL)-1-((2S,3S)-2-HYDROXYPENTAN-3-YL)-1H-1,2,4-TRIAZOL-5(4H)-ONE
    • C37H42F2N8O4
    • CHEMBL1397
    • MMV688774
    • 177571-33-4
    • 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)tetrahydrofuran-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(1S,2S)-1-ethyl-2-hydroxy-propyl]-1,2,4-triazol-3-one
    • D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)- 4-((4-(4-(4-(1-((1S,2S)-1-ety
    • POS
    • CAS-171228-49-2
    • UNII-6TK1G07BHZ
    • pasaconazole
    • Posanol
    • Spriafil
    • Posaconazole?
    • Posaconazole [USAN:INN:BAN]
    • HSDB 7421
    • NCGC00185736-01
    • 3H-1,2,4-Triazol-3-one, 4-(4-(4-(4-((5-(2,4-difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furanyl)methoxy)phenyl)-1-piperazinyl)phenyl)-2-(1-ethyl-2-hydroxypropyl)-2,4-dihydro-, (3R-(3alpha(1S*,2S*),5alpha))-
    • 3H-1,2,4-Triazol-3-one, 4-[4-[4-[4-[[5-(2,4-difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furanyl]methoxy]phenyl]-1-piperazinyl]phenyl]-2-(1-ethyl-2-hydroxypropyl)-2,4-dihydro-, [3R-[3alpha(1S*,2S*),5alpha]]-
    • D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-; Noxafil; Posaconazole; Sch 56592
    • Noxafil (TN)
    • Posaconazole - Form I
    • Posaconazole (Standard)
    • Posaconazole - Form III
    • POSACONAZOLE [MI]
    • POSACONAZOLE [INN]
    • POSACONAZOLE [JAN]
    • POSACONAZOLE [HSDB]
    • POSACONAZOLE [USAN]
    • POSACONAZOLE [VANDF]
    • POSACONAZOLE [MART.]
    • POSACONAZOLE [WHO-DD]
    • SCHEMBL991747
    • orb1300976
    • Posaconazole (JAN/USAN/INN)
    • POSACONAZOLE [EMA EPAR]
    • SCHEMBL29372531
    • GTPL11428
    • Posaconazole - Bio-X trade mark
    • POSACONAZOLE [GREEN BOOK]
    • GLXC-05188
    • POSACONAZOLE [ORANGE BOOK]
    • Tox21_113620
    • BDBM50181473
    • EBC-11286
    • HY-17373R
    • MSK156847
    • s1257
    • AKOS005145917
    • Tox21_113620_1
    • AC-1350
    • CCG-270387
    • CS-0998
    • DB01263
    • FP27107
    • KS-1413
    • NCGC00274060-01
    • NCGC00274060-02
    • NCGC00274060-07
    • 2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol
    • 4-{4-[4-(4-{[(3R,5R)-5-(2,4-difluorophenyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]oxolan-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-[(2S,3S)-2-hydroxypentan-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
    • BP163592
    • BP163593
    • BP164281
    • HY-17373
    • Posaconazole in combination with MGCD290
    • SY107631
    • NS00002082
    • P2477
    • SW219391-1
    • D02555
    • SBI-0654141.0001
    • AB01274762-01
    • AB01274762_02
    • Posaconazole, VETRANAL(TM), analytical standard
    • 228P492
    • EN300-19769273
    • Q906453
    • BRD-K06222852-001-03-2
    • BRD-K06222852-001-05-7
    • 1-((1S,2S)-1-Ethyl-2-hydroxypropyl)-4-{4-[4-(4-{[(5S,3R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazolylmethyl)oxolan-3-yl]methoxy}phenyl)piperazinyl]phenyl}-1,2,4-triazolin-5-one
    • 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-({4-[4-(4-{1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenoxy}methyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol
    • 2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S ,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-tria zol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2 ,4-triazol-1-yl)-D-threo-pentitol
    • 4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)-tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2S,3S)-2-hydroxypentan-3-yl)-2H-1,2,4-triazol-3(4H)-one
    • 4-(4-(4-(4-(((5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)-tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2S,3S)-2-hydroxypentan-3-yl)-2H-1,2,4-triazol-3(4H)-one
    • 4-[4-(4-{4-[(R)-5-(2,4-difluoro-phenyl)-5-(4,5-dihydro-[1,2,4]triazol-1-ylmethyl)-tetrahydro-furan-3-ylmethoxy]-phenyl}-piperazin-1-yl)-phenyl]-2-((1S,2S)-1-ethyl-2-hydroxy-propyl)-2,4-dihydro-[1,2,4]triazol-3-one
    • D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-((4-(4-(4-(1-((1S,2S)-1-etyl-2-hydroxypropyl)-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl)phenyl)-1-piperazinyl)phenoxy)methyl)-1-(1H-1,2,4-triazol-1-yl)-
    • D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-( 1H-1,2,4-triazol-1-yl)-?
    • D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-
    • PCZ
    • 171228-49-2

  • Applications

    Posaconazole (CAS 171228-49-2) is principally used as an active pharmaceutical ingredient in prescription antifungal medications, serving as the primary antifungal agent in formulations for invasive fungal infections; in formulation development, it is incorporated into oral dosage forms such as tablets, suspensions, and delayed-release products to support targeted release and patient adherence; in pharmaceutical research and development, it is evaluated in pharmacokinetic and ADMET studies to optimize exposure, safety, and drug-likeness; in medicinal chemistry programs, it is considered a lead scaffold for the design and evaluation of related antifungal agents; in industrial manufacturing, handling and quality-control requirements for the API are implemented to ensure consistent supply and regulatory compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.14
    methanol 6.26
    isopropanol 0.97
    water 0.01
    ethyl acetate 8.64
    n-propanol 1.91
    acetone 16.39
    n-butanol 1.43
    acetonitrile 6.47
    DMF 34.8
    toluene 3.27
    isobutanol 1.18
    1,4-dioxane 10.49
    methyl acetate 13.4
    THF 21.93
    2-butanone 18.65
    n-pentanol 1.1
    sec-butanol 1.33
    n-hexane 0.02
    ethylene glycol 1.28
    NMP 75.79
    cyclohexane 0.07
    DMSO 27.78
    n-butyl acetate 3.14
    n-octanol 0.86
    chloroform 220.63
    n-propyl acetate 4.24
    acetic acid 32.11
    dichloromethane 201.11
    cyclohexanone 29.67
    propylene glycol 1.58
    isopropyl acetate 3.96
    DMAc 74.64
    2-ethoxyethanol 6.5
    isopentanol 1.21
    n-heptane 0.04
    ethyl formate 10.58
    1,2-dichloroethane 36.5
    n-hexanol 0.82
    2-methoxyethanol 11.64
    isobutyl acetate 1.98
    tetrachloromethane 5.52
    n-pentyl acetate 4.02
    transcutol 11.29
    n-heptanol 1.02
    ethylbenzene 0.77
    MIBK 3.12
    2-propoxyethanol 7.69
    tert-butanol 0.89
    MTBE 1.16
    2-butoxyethanol 5.89
    propionic acid 9.38
    o-xylene 1.31
    formic acid 17.98
    diethyl ether 1.48
    m-xylene 1.1
    p-xylene 1.11
    chlorobenzene 12.35
    dimethyl carbonate 10.39
    n-octane 0.02
    formamide 19.95
    cyclopentanone 42.24
    2-pentanone 8.54
    anisole 3.37
    cyclopentyl methyl ether 3.69
    gamma-butyrolactone 49.01
    1-methoxy-2-propanol 6.3
    pyridine 31.3
    3-pentanone 8.08
    furfural 64.6
    n-dodecane 0.03
    diethylene glycol 5.91
    diisopropyl ether 0.26
    tert-amyl alcohol 1.32
    acetylacetone 17.58
    n-hexadecane 0.03
    acetophenone 7.9
    methyl propionate 10.76
    isopentyl acetate 2.88
    trichloroethylene 187.29
    n-nonanol 0.98
    cyclohexanol 1.81
    benzyl alcohol 5.14
    2-ethylhexanol 0.64
    isooctanol 0.85
    dipropyl ether 0.89
    1,2-dichlorobenzene 12.18
    ethyl lactate 4.12
    propylene carbonate 22.33
    n-methylformamide 19.53
    2-pentanol 0.66
    n-pentane 0.03
    1-propoxy-2-propanol 3.97
    1-methoxy-2-propyl acetate 7.45
    2-(2-methoxypropoxy) propanol 6.77
    mesitylene 0.38
    ε-caprolactone 26.22
    p-cymene 0.52
    epichlorohydrin 72.64
    1,1,1-trichloroethane 25.37
    2-aminoethanol 2.21
    morpholine-4-carbaldehyde 40.6
    sulfolane 59.81
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 8.14
    n-hexyl acetate 3.89
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 6.93
    sec-butyl acetate 2.23
    tert-butyl acetate 2.99
    decalin 0.04
    glycerin 4.69
    diglyme 14.41
    acrylic acid 16.52
    isopropyl myristate 1.1
    n-butyric acid 10.89
    acetyl acetate 10.59
    di(2-ethylhexyl) phthalate 3.23
    ethyl propionate 4.05
    nitromethane 76.38
    1,2-diethoxyethane 3.01
    benzonitrile 8.29
    trioctyl phosphate 1.54
    1-bromopropane 6.48
    gamma-valerolactone 90.14
    n-decanol 0.61
    triethyl phosphate 2.37
    4-methyl-2-pentanol 0.44
    propionitrile 4.95
    vinylene carbonate 30.84
    1,1,2-trichlorotrifluoroethane 88.06
    DMS 5.87
    cumene 0.41
    2-octanol 0.55
    2-hexanone 5.07
    octyl acetate 2.09
    limonene 0.68
    1,2-dimethoxyethane 10.92
    ethyl orthosilicate 1.74
    tributyl phosphate 1.75
    diacetone alcohol 5.8
    N,N-dimethylaniline 1.7
    acrylonitrile 12.04
    aniline 5.77
    1,3-propanediol 3.17
    bromobenzene 13.21
    dibromomethane 63.05
    1,1,2,2-tetrachloroethane 96.14
    2-methyl-cyclohexyl acetate 2.86
    tetrabutyl urea 3.25
    diisobutyl methanol 0.31
    2-phenylethanol 3.95
    styrene 1.18
    dioctyl adipate 3.25
    dimethyl sulfate 22.73
    ethyl butyrate 3.0
    methyl lactate 9.37
    butyl lactate 4.25
    diethyl carbonate 2.5
    propanediol butyl ether 4.19
    triethyl orthoformate 2.44
    p-tert-butyltoluene 0.4
    methyl 4-tert-butylbenzoate 5.89
    morpholine 12.67
    tert-butylamine 0.3
    n-dodecanol 0.39
    dimethoxymethane 14.03
    ethylene carbonate 17.69
    cyrene 13.16
    2-ethoxyethyl acetate 8.86
    2-ethylhexyl acetate 2.33
    1,2,4-trichlorobenzene 19.82
    4-methylpyridine 18.5
    dibutyl ether 0.73
    2,6-dimethyl-4-heptanol 0.31
    DEF 13.11
    dimethyl isosorbide 11.31
    tetrachloroethylene 46.16
    eugenol 6.53
    triacetin 8.71
    span 80 5.27
    1,4-butanediol 1.33
    1,1-dichloroethane 27.01
    2-methyl-1-pentanol 1.19
    methyl formate 18.37
    2-methyl-1-butanol 1.5
    n-decane 0.05
    butyronitrile 3.42
    3,7-dimethyl-1-octanol 0.75
    1-chlorooctane 0.49
    1-chlorotetradecane 0.17
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.03
    cyclooctane 0.02
    cyclopentanol 2.69
    tetrahydropyran 5.31
    tert-amyl methyl ether 1.26
    2,5,8-trioxanonane 10.78
    1-hexene 0.2
    2-isopropoxyethanol 3.72
    2,2,2-trifluoroethanol 18.09
    methyl butyrate 6.46

    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