Mycophenolic Acid

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  • Identifiers

    CAS number
    24280-93-1

    Molecular formula
    C17H20O6

    SMILES
    CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 41.45%
    Spicy 30.32%
    Sweet 30.27%
    Dry 27.44%
    Floral 26.45%
    Woody 25.43%
    Fruity 25.2%
    Milky 23.99%
    Balsamic 23.38%
    Powdery 22.72%

     

    Flavor
    Bitter 56.25%
    Odorless 32.95%
    Bland 25.84%
    Parsley 20.83%
    Lovage 20.14%
    Cedarleaf 19.77%
    Heather 19.52%
    Leaves 19.41%
    Broom 19.31%
    Ethyl benzoate 19.25%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    6.55 (neutral)

    Molecular weight
    320.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    748°C

    Melting point expt.

    • 141°C
    • 141 °C

    Flash point

    • 233.04 ˚C est.

    Solubility expt.

    • Insoluble
    • 3.55e-02 g/L

  • Synonyms

    • mycophenolic acid
    • 24280-93-1
    • Melbex
    • Mycophenolsaeure
    • Lilly-68618
    • Acido micofenolico
    • Acide mycophenolique
    • NSC-129185
    • (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
    • Micofenolico acido
    • Acidum mycophenolicum
    • (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
    • Ly 68618
    • (E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid
    • HU9DX48N0T
    • DTXSID4041070
    • NSC129185
    • 4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (E)-
    • 4-Hexenoic acid, 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-, (E)-
    • 4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (4E)-
    • DTXCID2021070
    • CHEBI:168396
    • mycophenilic acid
    • Mycophenolate, Sodium
    • RefChem:55678
    • L04AA06
    • -Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (E)-
    • 246-119-3
    • RS61443
    • Myfortic
    • 6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid
    • MFCD00036814
    • CCRIS 5565
    • NSC 129185
    • (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic acid
    • 6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methylhex-4-enoic acid
    • Mycophenolic Acid (MPA)
    • Lilly 68618
    • CHEMBL866
    • 4-Hexenoic acid,6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (4E)-
    • TNP00198
    • RS-61443 [AS MOFETIL]
    • 4-Methyl-5-methoxy-7-hydroxy-6-(5-carboxy-3-methylpent-2-en-1-yl)-phthalide (E)-
    • 6-(1,3-Dihydro-7-hydroxy-5-methoxy-4-methyl-1-oxoisobenzofuran-6-yl)-4-methyl-4-hexanoic acid
    • 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
    • 6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid (E)-
    • NCGC00016786-01
    • CAS-24280-93-1
    • M02087
    • Mycophenolic acid 100 microg/mL in Acetonitrile
    • (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid
    • 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic acid
    • Mycophenoic acid
    • 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid
    • Micofenolico acido [Spanish]
    • (4E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic Acid (Mycophenolic Acid)
    • (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxohydroisobenzofuran-5-yl)-4-methylhex -4-enoic acid
    • (E)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid
    • MOA
    • SMR000471887
    • Acido micofenolico [INN-Spanish]
    • Acide mycophenolique [INN-French]
    • Acidum mycophenolicum [INN-Latin]
    • SR-01000597602
    • EINECS 246-119-3
    • UNII-HU9DX48N0T
    • mycophenolic-acid
    • 6-[4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl]-4-methyl-4-hexenoic acid
    • (4E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic Acid; Mycophenolate Mofetil Imp. F (EP); Mycophenolic Acid; Mycophenolate Mofetil Impurity F
    • Prestwick_817
    • EINECS 207-595-8
    • Mycophenolic acid [USAN:INN:BAN]
    • MPA - Mycophenolate
    • Tocris-1505
    • 1jr1
    • starbld0040186
    • Prestwick2_000556
    • Prestwick3_000556
    • Spectrum5_001654
    • Mycophenolate Impurity 19
    • UPCMLD-DP028
    • 4-Hexenoic acid, (E)-
    • EC 246-119-3
    • Mycophenolate;RS-61443
    • SCHEMBL4549
    • Mycophenolic (Mycophenolate)
    • Mycophenolic acid, >=98%
    • Mycophenolic acid (Standard)
    • BSPBio_000631
    • BSPBio_002534
    • MLS001074701
    • MLS002222265
    • MLS002695945
    • BIDD:GT0456
    • SPECTRUM1500674
    • MYCOPHENOLIC ACID [MI]
    • BPBio1_000695
    • GTPL6832
    • MEGxm0_000120
    • Mycophenolic acid (USAN/INN)
    • Myfortic (mycophenolate sodium)
    • orb1308937
    • Mycophenolate; Myfortic; Melbex
    • MYCOPHENOLIC ACID [INN]
    • MYCOPHENOLIC ACID [USAN]
    • SCHEMBL29380425
    • UPCMLD-DP028:001
    • ACon0_000960
    • ACon1_000496
    • BDBM19264
    • CHEBI:92545
    • HMS500H08
    • HY-B0421R
    • EX-A975
    • MYCOPHENOLIC ACID [VANDF]
    • MYCOPHENOLIC ACID [MART.]
    • GLXC-06675
    • HMS1569P13
    • HMS1921A18
    • HMS2089A17
    • HMS2092G22
    • HMS2096P13
    • HMS2268H22
    • HMS3403P09
    • HMS3412F09
    • HMS3676F09
    • HMS5081I11
    • 24280-93-1

  • Applications

    Mycophenolic acid (CAS 24280-93-1) is used in the pharmaceutical sector as an active pharmaceutical ingredient and as a starting material for the synthesis of immunosuppressant derivatives, notably prodrugs such as mycophenolate mofetil. In medicinal chemistry and drug discovery, it serves as a lead compound and a biochemical probe for inosine monophosphate dehydrogenase (IMPDH) inhibition. It also functions as a building block or intermediate for preparing related derivatives in synthetic chemistry. In research settings, it is employed as a reference compound to study IMPDH inhibition mechanisms and to support exploratory pharmacology in vitro.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.31
    methanol 25.85
    isopropanol 26.39
    water 0.03
    ethyl acetate 38.0
    n-propanol 21.98
    acetone 57.73
    n-butanol 23.04
    acetonitrile 22.97
    DMF 149.98
    toluene 2.11
    isobutanol 16.0
    1,4-dioxane 61.58
    methyl acetate 36.06
    THF 211.25
    2-butanone 51.82
    n-pentanol 13.49
    sec-butanol 19.38
    n-hexane 0.15
    ethylene glycol 7.38
    NMP 88.44
    cyclohexane 0.24
    DMSO 184.5
    n-butyl acetate 18.26
    n-octanol 5.37
    chloroform 60.92
    n-propyl acetate 18.12
    acetic acid 43.13
    dichloromethane 40.49
    cyclohexanone 54.99
    propylene glycol 10.0
    isopropyl acetate 22.75
    DMAc 198.54
    2-ethoxyethanol 65.35
    isopentanol 24.07
    n-heptane 0.1
    ethyl formate 15.03
    1,2-dichloroethane 29.78
    n-hexanol 10.84
    2-methoxyethanol 133.13
    isobutyl acetate 12.45
    tetrachloromethane 3.33
    n-pentyl acetate 11.78
    transcutol 85.36
    n-heptanol 7.36
    ethylbenzene 2.13
    MIBK 24.65
    2-propoxyethanol 73.44
    tert-butanol 40.31
    MTBE 14.29
    2-butoxyethanol 33.31
    propionic acid 16.47
    o-xylene 2.29
    formic acid 23.21
    diethyl ether 14.92
    m-xylene 2.31
    p-xylene 3.3
    chlorobenzene 6.72
    dimethyl carbonate 27.98
    n-octane 0.11
    formamide 45.24
    cyclopentanone 84.27
    2-pentanone 39.09
    anisole 13.77
    cyclopentyl methyl ether 23.41
    gamma-butyrolactone 83.8
    1-methoxy-2-propanol 97.51
    pyridine 28.14
    3-pentanone 25.22
    furfural 47.09
    n-dodecane 0.18
    diethylene glycol 69.73
    diisopropyl ether 3.29
    tert-amyl alcohol 25.2
    acetylacetone 54.44
    n-hexadecane 0.22
    acetophenone 18.22
    methyl propionate 36.33
    isopentyl acetate 21.13
    trichloroethylene 71.67
    n-nonanol 6.17
    cyclohexanol 16.66
    benzyl alcohol 16.16
    2-ethylhexanol 6.05
    isooctanol 7.01
    dipropyl ether 6.03
    1,2-dichlorobenzene 9.09
    ethyl lactate 16.96
    propylene carbonate 29.02
    n-methylformamide 43.97
    2-pentanol 12.31
    n-pentane 0.12
    1-propoxy-2-propanol 38.82
    1-methoxy-2-propyl acetate 37.74
    2-(2-methoxypropoxy) propanol 34.65
    mesitylene 1.62
    ε-caprolactone 46.89
    p-cymene 2.27
    epichlorohydrin 127.25
    1,1,1-trichloroethane 22.25
    2-aminoethanol 15.41
    morpholine-4-carbaldehyde 102.18
    sulfolane 100.37
    2,2,4-trimethylpentane 0.22
    2-methyltetrahydrofuran 51.71
    n-hexyl acetate 15.69
    isooctane 0.17
    2-(2-butoxyethoxy)ethanol 42.9
    sec-butyl acetate 13.18
    tert-butyl acetate 26.69
    decalin 0.32
    glycerin 30.29
    diglyme 74.39
    acrylic acid 16.54
    isopropyl myristate 7.03
    n-butyric acid 34.88
    acetyl acetate 22.57
    di(2-ethylhexyl) phthalate 10.57
    ethyl propionate 19.92
    nitromethane 104.41
    1,2-diethoxyethane 22.76
    benzonitrile 13.16
    trioctyl phosphate 7.6
    1-bromopropane 9.12
    gamma-valerolactone 111.31
    n-decanol 4.59
    triethyl phosphate 10.99
    4-methyl-2-pentanol 9.68
    propionitrile 21.6
    vinylene carbonate 25.74
    1,1,2-trichlorotrifluoroethane 77.09
    DMS 20.68
    cumene 1.97
    2-octanol 4.64
    2-hexanone 22.0
    octyl acetate 9.08
    limonene 2.83
    1,2-dimethoxyethane 90.41
    ethyl orthosilicate 9.97
    tributyl phosphate 8.87
    diacetone alcohol 53.51
    N,N-dimethylaniline 9.35
    acrylonitrile 29.07
    aniline 10.6
    1,3-propanediol 43.79
    bromobenzene 5.51
    dibromomethane 19.53
    1,1,2,2-tetrachloroethane 62.6
    2-methyl-cyclohexyl acetate 15.33
    tetrabutyl urea 15.57
    diisobutyl methanol 4.66
    2-phenylethanol 18.54
    styrene 2.32
    dioctyl adipate 12.21
    dimethyl sulfate 50.61
    ethyl butyrate 12.95
    methyl lactate 29.47
    butyl lactate 14.44
    diethyl carbonate 10.14
    propanediol butyl ether 22.39
    triethyl orthoformate 12.5
    p-tert-butyltoluene 2.24
    methyl 4-tert-butylbenzoate 21.86
    morpholine 93.72
    tert-butylamine 9.47
    n-dodecanol 3.34
    dimethoxymethane 113.52
    ethylene carbonate 24.68
    cyrene 37.91
    2-ethoxyethyl acetate 23.13
    2-ethylhexyl acetate 13.89
    1,2,4-trichlorobenzene 13.94
    4-methylpyridine 24.27
    dibutyl ether 5.65
    2,6-dimethyl-4-heptanol 4.66
    DEF 43.03
    dimethyl isosorbide 55.59
    tetrachloroethylene 28.4
    eugenol 25.08
    triacetin 20.11
    span 80 21.3
    1,4-butanediol 13.25
    1,1-dichloroethane 25.44
    2-methyl-1-pentanol 14.78
    methyl formate 30.87
    2-methyl-1-butanol 18.66
    n-decane 0.29
    butyronitrile 18.41
    3,7-dimethyl-1-octanol 6.84
    1-chlorooctane 2.2
    1-chlorotetradecane 1.03
    n-nonane 0.2
    undecane 0.22
    tert-butylcyclohexane 0.27
    cyclooctane 0.09
    cyclopentanol 24.37
    tetrahydropyran 33.24
    tert-amyl methyl ether 12.36
    2,5,8-trioxanonane 56.84
    1-hexene 1.14
    2-isopropoxyethanol 38.71
    2,2,2-trifluoroethanol 18.57
    methyl butyrate 24.64

    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