Docetaxel

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  • Identifiers

    CAS number
    114977-28-5

    Molecular formula
    C43H53NO14

    SMILES
    CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Odorless 61.4%
    Cooling 26.83%
    Sweet 25.83%
    Balsamic 23.46%
    Mint 23.37%
    Milky 21.85%
    Fruity 18.29%
    Herbal 17.93%
    Woody 17.73%
    Clean 17.64%

     

    Flavor
    Bitter 91.18%
    Bland 31.53%
    Odorless 31.01%
    Sweet-like 22.36%
    Cedarleaf 19.87%
    Very mild 19.0%
    Parsley 18.97%
    Heather 18.85%
    Broom 18.77%
    Genet 18.36%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    3.57 (weak acid)

    Molecular weight
    807.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1037°C

    Melting point expt.

    • 232 °C

    Flash point

    • 240.19 ˚C est.

    Solubility expt.

    • Insoluble
    • 1.27e-02 g/L

  • Synonyms

    • docetaxel
    • 114977-28-5
    • Taxotere
    • Docetaxel anhydrous
    • Docetaxel Kabi
    • Docetaxel Winthrop
    • Docefrez
    • DOCETAXEL MYLAN
    • RP-56976
    • NSC-628503
    • Docetaxel Teva
    • Docetaxel Accord
    • DOCETAXEL TEVA PHARMA
    • BEIZRAY
    • BIND 014
    • DTXSID0040464
    • N-debenzoyl-N-tert-butoxycarbonyl-10-deacetyltaxol
    • RP 56976
    • N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol
    • CKD-810
    • SID 530
    • 699121PHCA
    • NSC 628503
    • RP56976
    • CHEBI:4672
    • N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel
    • DTXCID8020464
    • [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
    • (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate
    • Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-
    • Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester
    • docetaxelum
    • Taxceus
    • ((1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-((2R,3S)-2-hydroxy-3-((2-methylpropan-2-yl)oxycarbonylamino)-3-phenylpropanoyl)oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate
    • (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-(((2R,3S)-3-(((tert-butoxy)carbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.0^(3,10).0^(4,7))heptadec-13-en-2-yl benzoate
    • DOCIVYX
    • RefChem:5772
    • L01CD02
    • (1S,2S,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-(((2R,3S)-3-(((tert-butoxy)(hydroxy)methylidene)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.0^(3,10).0^(4,7))heptadec-13-en-2-yl benzoate
    • N Debenzoyl N tert butoxycarbonyl 10 deacetyltaxol
    • (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-(((2R,3S)-3-(((tert-butoxy)carbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl benzoate
    • 601-339-2
    • Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aR,6R,9S,11S,12S,12aS,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,4a,6,11-tetrahydroxy-8,12a,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR)-, hydrate (1:3)
    • 15H5577CQD
    • Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-ylester, (2aR-(2a-alpha,4-beta,4a-beta,6-beta,9-alpha(alpha-R*,beta-S*),11-alpha,12-alpha,12a-alpha,12b-alpha))-
    • Docetaxel (as trihydrate)
    • XRP6976
    • Docetaxol
    • Docetaxel [INN]
    • EmDOC
    • Docetaxel, anhydrous
    • TXL
    • Taxotere (TN)
    • MFCD00871399
    • NSC628503
    • CABAZITAXEL METABOLITE (RP56976)
    • (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate
    • Docetaxel, Trihydrate
    • taxotel
    • Docetaxolum
    • C43H53NO14
    • Taxoel
    • Docetaxel intermediate
    • CAS-114977-28-5
    • Docetaxolum [INN-Latin]
    • Docecad
    • UNII-699121PHCA
    • Docetaxel?
    • docetaxel 114977-28-5
    • HSDB 6965
    • XRP-6976L
    • ANX-514
    • SDP-014
    • Anhydrous Docetaxel
    • NCGC00181306-01
    • NCGC00181306-02
    • Taxotere (Aventis)
    • CID148124
    • N-debenzoyl-N-Boc-10-deacetyl taxol
    • Docetaxel (Standard)
    • Docetaxel (anhydrous)
    • bind-014
    • Docetaxel (JAN/INN)
    • Anhydrous Docetaxel CRS
    • DOCETAXEL [JAN]
    • DOCETAXEL [MI]
    • CHEMBL92
    • DOCETAXEL [HSDB]
    • SCHEMBL4419
    • Docetaxel - Bio-X trade mark
    • GTPL6809
    • orb1309994
    • BIND 014 [WHO-DD]
    • BDBM36351
    • HY-B0011R
    • SYP-0704A
    • ZDZOTLJHXYCWBA-VCVYQWHSSA-
    • HMS2089K08
    • 114915-20-7
    • EX-A1206
    • HY-B0011
    • MSK10863
    • Tox21_112781
    • Tox21_113088
    • AC-383
    • DOCETAXEL ANHYDROUS [WHO-DD]
    • EBC-11238
    • AKOS015960718
    • AKOS024457953
    • Tox21_112781_1
    • CS-1144
    • DB01248
    • FD10817
    • KS-1452
    • Docetaxel, purum, >=97.0% (HPLC)
    • NCGC00181306-04
    • NCGC00242509-01
    • 4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate
    • BD164373
    • SY016927
    • D4102
    • NS00006849
    • D07866
    • EN300-123047
    • AB01273941-01
    • AB01273941-02
    • Q420436
    • 114977-28-5

  • Applications

    Docetel (CAS 114977-28-5) is an active pharmaceutical ingredient (API) in the taxane class used in intravenous chemotherapy regimens; in the pharmaceutical industry it is primarily employed for formulation development and manufacturing of parenteral anti-cancer products, typically in combination with appropriate solvents and stabilizers to enable injectable administration; it is handled under strict cytotoxicity controls and is commonly used as a reference material for analytical method development and validation, within regulated production, quality control, and safety systems; its role also includes supplying contract development and manufacturing organizations (CDMOs) in the oncology product development cycle.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 132.34
    methanol 329.39
    isopropanol 70.45
    water 0.82
    ethyl acetate 57.94
    n-propanol 94.84
    acetone 218.09
    n-butanol 49.7
    acetonitrile 51.43
    DMF 1106.3
    toluene 11.42
    isobutanol 40.48
    1,4-dioxane 175.93
    methyl acetate 101.66
    THF 526.3
    2-butanone 116.89
    n-pentanol 32.98
    sec-butanol 40.28
    n-hexane 0.54
    ethylene glycol 102.48
    NMP 896.36
    cyclohexane 0.87
    DMSO 986.8
    n-butyl acetate 21.29
    n-octanol 9.5
    chloroform 148.61
    n-propyl acetate 30.43
    acetic acid 742.0
    dichloromethane 135.94
    cyclohexanone 152.39
    propylene glycol 142.72
    isopropyl acetate 28.15
    DMAc 785.44
    2-ethoxyethanol 170.83
    isopentanol 23.41
    n-heptane 0.46
    ethyl formate 86.56
    1,2-dichloroethane 71.73
    n-hexanol 17.6
    2-methoxyethanol 455.99
    isobutyl acetate 12.55
    tetrachloromethane 12.55
    n-pentyl acetate 19.78
    transcutol 108.79
    n-heptanol 12.17
    ethylbenzene 3.9
    MIBK 24.83
    2-propoxyethanol 138.39
    tert-butanol 39.78
    MTBE 16.51
    2-butoxyethanol 66.1
    propionic acid 150.44
    o-xylene 5.82
    formic acid 438.22
    diethyl ether 28.17
    m-xylene 5.13
    p-xylene 5.06
    chlorobenzene 17.33
    dimethyl carbonate 138.03
    n-octane 0.25
    formamide 432.89
    cyclopentanone 360.05
    2-pentanone 68.08
    anisole 20.98
    cyclopentyl methyl ether 60.39
    gamma-butyrolactone 498.89
    1-methoxy-2-propanol 250.79
    pyridine 125.71
    3-pentanone 50.2
    furfural 282.04
    n-dodecane 0.2
    diethylene glycol 147.41
    diisopropyl ether 3.56
    tert-amyl alcohol 27.58
    acetylacetone 121.81
    n-hexadecane 0.22
    acetophenone 32.92
    methyl propionate 104.67
    isopentyl acetate 14.07
    trichloroethylene 188.08
    n-nonanol 9.08
    cyclohexanol 27.78
    benzyl alcohol 39.51
    2-ethylhexanol 5.78
    isooctanol 7.43
    dipropyl ether 11.72
    1,2-dichlorobenzene 16.18
    ethyl lactate 37.65
    propylene carbonate 148.4
    n-methylformamide 493.54
    2-pentanol 18.67
    n-pentane 0.77
    1-propoxy-2-propanol 64.31
    1-methoxy-2-propyl acetate 45.91
    2-(2-methoxypropoxy) propanol 39.71
    mesitylene 2.27
    ε-caprolactone 145.61
    p-cymene 1.96
    epichlorohydrin 359.54
    1,1,1-trichloroethane 40.29
    2-aminoethanol 164.04
    morpholine-4-carbaldehyde 603.89
    sulfolane 698.12
    2,2,4-trimethylpentane 0.33
    2-methyltetrahydrofuran 110.82
    n-hexyl acetate 21.27
    isooctane 0.17
    2-(2-butoxyethoxy)ethanol 57.17
    sec-butyl acetate 12.9
    tert-butyl acetate 23.31
    decalin 0.38
    glycerin 264.78
    diglyme 118.36
    acrylic acid 234.21
    isopropyl myristate 5.34
    n-butyric acid 130.32
    acetyl acetate 57.06
    di(2-ethylhexyl) phthalate 11.07
    ethyl propionate 27.58
    nitromethane 773.81
    1,2-diethoxyethane 23.99
    benzonitrile 24.26
    trioctyl phosphate 8.26
    1-bromopropane 21.91
    gamma-valerolactone 642.99
    n-decanol 5.54
    triethyl phosphate 10.73
    4-methyl-2-pentanol 7.89
    propionitrile 39.78
    vinylene carbonate 160.42
    1,1,2-trichlorotrifluoroethane 380.75
    DMS 32.26
    cumene 2.15
    2-octanol 6.27
    2-hexanone 34.11
    octyl acetate 10.4
    limonene 3.42
    1,2-dimethoxyethane 168.14
    ethyl orthosilicate 9.11
    tributyl phosphate 7.78
    diacetone alcohol 62.63
    N,N-dimethylaniline 16.71
    acrylonitrile 83.08
    aniline 33.67
    1,3-propanediol 173.22
    bromobenzene 13.51
    dibromomethane 62.39
    1,1,2,2-tetrachloroethane 135.82
    2-methyl-cyclohexyl acetate 14.85
    tetrabutyl urea 15.32
    diisobutyl methanol 2.85
    2-phenylethanol 25.78
    styrene 5.43
    dioctyl adipate 14.1
    dimethyl sulfate 264.07
    ethyl butyrate 16.78
    methyl lactate 147.61
    butyl lactate 27.85
    diethyl carbonate 12.22
    propanediol butyl ether 60.75
    triethyl orthoformate 13.76
    p-tert-butyltoluene 1.96
    methyl 4-tert-butylbenzoate 29.14
    morpholine 276.13
    tert-butylamine 10.33
    n-dodecanol 3.39
    dimethoxymethane 387.82
    ethylene carbonate 112.54
    cyrene 104.2
    2-ethoxyethyl acetate 41.5
    2-ethylhexyl acetate 10.26
    1,2,4-trichlorobenzene 28.3
    4-methylpyridine 79.43
    dibutyl ether 5.63
    2,6-dimethyl-4-heptanol 2.85
    DEF 119.15
    dimethyl isosorbide 72.68
    tetrachloroethylene 80.41
    eugenol 34.73
    triacetin 38.28
    span 80 38.77
    1,4-butanediol 64.18
    1,1-dichloroethane 50.06
    2-methyl-1-pentanol 16.85
    methyl formate 367.35
    2-methyl-1-butanol 25.53
    n-decane 0.4
    butyronitrile 28.49
    3,7-dimethyl-1-octanol 5.46
    1-chlorooctane 2.79
    1-chlorotetradecane 0.85
    n-nonane 0.33
    undecane 0.27
    tert-butylcyclohexane 0.3
    cyclooctane 0.27
    cyclopentanol 74.47
    tetrahydropyran 81.05
    tert-amyl methyl ether 14.96
    2,5,8-trioxanonane 70.0
    1-hexene 3.21
    2-isopropoxyethanol 67.42
    2,2,2-trifluoroethanol 226.57
    methyl butyrate 41.81

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
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