Mirodenafil

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  • Identifiers

    CAS number
    862189-95-5

    Molecular formula
    C26H37N5O5S

    SMILES
    CCCC1=CN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCCC)CC

    Safety labels

  • Odor profile

    Fragrance
    Odorless 66.83%
    Roasted 23.78%
    Savory 23.07%
    Cooling 21.76%
    Cooked 19.34%
    Popcorn 18.59%
    Bitter 17.05%
    Milky 16.82%
    Meaty 16.46%
    Animal 16.27%

     

    Flavor
    Bitter 93.38%
    Odorless 29.29%
    Bland 26.61%
    Cedarleaf 20.04%
    Sweet-like 19.64%
    Nitrile 18.6%
    Lovage 18.5%
    Parsley 18.2%
    Heather 18.2%
    Broom 18.04%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    7.7 (neutral)

    Molecular weight
    531.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1643°C

    Flash point

    • 336.43 ˚C est.

  • Synonyms

    • MIRODENAFIL
    • 862189-95-5
    • mirodenafilo
    • mirodenafilum
    • SK-3530
    • SK3530 FREE BASE
    • 504G362H0H
    • SK-3530 FREE BASE
    • CHEBI:136049
    • DTXSID50881265
    • 5-ethyl-2-(5-(4-(2-hydroxyethyl)piperazine-1-sulfonyl)-2-propoxyphenyl)-7-propyl-3,5-dihydro-4H-pyrrolo(3,2-d)pyrimidin-4-one
    • 5-ETHYL-2-(5-((4-(2-HYDROXYETHYL)PIPERAZIN-1-YL)SULFONYL)-2-PROPOXYPHENYL)-7-PROPYL-3,5-DIHYDRO-4H-PYRROLO(3,2-D)PYRIMIDIN-4-ONE
    • 5-ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
    • 5-Ethyl-2-(5-((4-(2-hydroxyethyl)piperazin-1-yl)sulfonyl)-2-propoxyphenyl)-7-propyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
    • 5-ethyl-2-(5-(4-(2-hydroxyethyl)piperazin-1-yl)sulfonyl-2-propoxyphenyl)-7-propyl-3H-pyrrolo(3,2-d)pyrimidin-4-one
    • 5-ethyl-2-(5-{[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl}-2-propoxyphenyl)-7-propyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
    • 5-Ethyl-2-{5-[4-(2-hydroxyethyl)piperazine-1-sulfonyl]-2-propoxyphenyl}-7-propyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
    • RefChem:159053
    • DTXCID701022537
    • 5-ethyl-2-(5-((4-(2-hydroxyethyl)piperazin-1-yl)sulfonyl)-2-propoxyphenyl)-7-propyl-3H,4H,5H-pyrrolo(3,2-d)pyrimidin-4-one
    • Mirodenafil [INN]
    • SK3530
    • UNII-504G362H0H
    • Mvix
    • 5-ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-1H-pyrrolo[3,2-d]pyrimidin-4-one
    • MIRODENAFIL [WHO-DD]
    • orb1308040
    • SCHEMBL3845775
    • CHEMBL4297518
    • SCHEMBL15481149
    • SCHEMBL29611578
    • GTPL11738
    • EX-A5487
    • AKOS040742142
    • DB11792
    • NCGC00378703-02
    • DA-65476
    • HY-14930
    • TS-07996
    • NS00015876
    • 189M955
    • A914996
    • Q6873840
    • BRD-K82967685-300-01-2
    • 5-ethyl-2-(5-((4-(2-hydroxyethyl)piperazin-1-yl)sulfonyl)-2-propoxyphenyl)-7-propyl-1H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
    • 5-Ethyl-2-(5-((4-(2-hydroxyethyl)piperazin-1-yl)sulfonyl)-2-propoxyphenyl)-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
    • 5-ethyl-2-{5-[4-(2-hydroxyethyl)piperazin-1-ylsulfonyl]-2-n-propoxyphenyl}-7-n-propyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
    • 5-Ethyl-3,5-dihydro-2-[5-[[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl]-2-propoxyphenyl]-7-propyl-4H-pyrrolo[3,2-d]pyrimidin-4-one
    • 862189-95-5

  • Applications

    Mirodenafil (CAS 862189-95-5) is a synthetic PDE5 inhibitor used primarily as an active pharmaceutical ingredient in erectile dysfunction therapies. In industry it is manufactured as an API for oral dosage forms and is also evaluated as a lead compound or synthetic building block in medicinal chemistry programs targeting PDE5 inhibitors. It is routinely used in pharmaceutical research and development for preclinical pharmacology and toxicology screening and in early process development, and by contract development and manufacturing organizations as a source of API or advanced intermediates. The compound may serve as a scalable intermediate in synthetic routes toward related PDE5 inhibitors, with its use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.2
    methanol 20.39
    isopropanol 2.81
    water 0.69
    ethyl acetate 6.86
    n-propanol 5.52
    acetone 13.03
    n-butanol 4.03
    acetonitrile 7.93
    DMF 39.61
    toluene 1.0
    isobutanol 2.93
    1,4-dioxane 4.98
    methyl acetate 13.03
    THF 8.55
    2-butanone 16.93
    n-pentanol 3.01
    sec-butanol 3.87
    n-hexane 0.04
    ethylene glycol 7.23
    NMP 117.99
    cyclohexane 0.07
    DMSO 19.8
    n-butyl acetate 3.19
    n-octanol 0.66
    chloroform 23.84
    n-propyl acetate 4.33
    acetic acid 64.51
    dichloromethane 24.48
    cyclohexanone 22.22
    propylene glycol 9.59
    isopropyl acetate 2.67
    DMAc 95.01
    2-ethoxyethanol 14.47
    isopentanol 2.44
    n-heptane 0.04
    ethyl formate 12.54
    1,2-dichloroethane 10.32
    n-hexanol 1.31
    2-methoxyethanol 26.21
    isobutyl acetate 1.78
    tetrachloromethane 1.86
    n-pentyl acetate 3.97
    transcutol 14.67
    n-heptanol 1.32
    ethylbenzene 0.37
    MIBK 2.44
    2-propoxyethanol 9.77
    tert-butanol 1.37
    MTBE 0.71
    2-butoxyethanol 8.36
    propionic acid 23.07
    o-xylene 0.62
    formic acid 67.74
    diethyl ether 1.32
    m-xylene 0.49
    p-xylene 0.63
    chlorobenzene 3.42
    dimethyl carbonate 8.48
    n-octane 0.03
    formamide 62.97
    cyclopentanone 29.01
    2-pentanone 7.11
    anisole 1.17
    cyclopentyl methyl ether 2.06
    gamma-butyrolactone 43.02
    1-methoxy-2-propanol 13.26
    pyridine 15.59
    3-pentanone 7.26
    furfural 49.66
    n-dodecane 0.02
    diethylene glycol 13.84
    diisopropyl ether 0.2
    tert-amyl alcohol 2.23
    acetylacetone 10.21
    n-hexadecane 0.02
    acetophenone 4.53
    methyl propionate 10.7
    isopentyl acetate 2.22
    trichloroethylene 36.14
    n-nonanol 0.75
    cyclohexanol 2.55
    benzyl alcohol 5.03
    2-ethylhexanol 0.72
    isooctanol 0.92
    dipropyl ether 0.6
    1,2-dichlorobenzene 3.22
    ethyl lactate 6.26
    propylene carbonate 21.64
    n-methylformamide 35.8
    2-pentanol 1.51
    n-pentane 0.05
    1-propoxy-2-propanol 5.06
    1-methoxy-2-propyl acetate 4.79
    2-(2-methoxypropoxy) propanol 6.81
    mesitylene 0.22
    ε-caprolactone 23.17
    p-cymene 0.32
    epichlorohydrin 27.89
    1,1,1-trichloroethane 5.56
    2-aminoethanol 11.16
    morpholine-4-carbaldehyde 44.05
    sulfolane 51.23
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 4.97
    n-hexyl acetate 2.72
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 8.47
    sec-butyl acetate 1.97
    tert-butyl acetate 1.58
    decalin 0.03
    glycerin 23.72
    diglyme 12.27
    acrylic acid 37.5
    isopropyl myristate 0.69
    n-butyric acid 18.41
    acetyl acetate 6.46
    di(2-ethylhexyl) phthalate 2.96
    ethyl propionate 3.23
    nitromethane 77.1
    1,2-diethoxyethane 2.41
    benzonitrile 6.27
    trioctyl phosphate 1.5
    1-bromopropane 2.46
    gamma-valerolactone 60.34
    n-decanol 0.53
    triethyl phosphate 1.91
    4-methyl-2-pentanol 0.63
    propionitrile 6.0
    vinylene carbonate 26.7
    1,1,2-trichlorotrifluoroethane 59.31
    DMS 5.1
    cumene 0.25
    2-octanol 0.66
    2-hexanone 4.84
    octyl acetate 1.51
    limonene 0.4
    1,2-dimethoxyethane 8.99
    ethyl orthosilicate 1.41
    tributyl phosphate 1.76
    diacetone alcohol 5.71
    N,N-dimethylaniline 0.87
    acrylonitrile 13.75
    aniline 3.85
    1,3-propanediol 12.66
    bromobenzene 2.43
    dibromomethane 9.15
    1,1,2,2-tetrachloroethane 21.35
    2-methyl-cyclohexyl acetate 2.1
    tetrabutyl urea 2.9
    diisobutyl methanol 0.28
    2-phenylethanol 3.49
    styrene 0.51
    dioctyl adipate 2.26
    dimethyl sulfate 19.32
    ethyl butyrate 2.47
    methyl lactate 16.92
    butyl lactate 6.51
    diethyl carbonate 2.14
    propanediol butyl ether 7.52
    triethyl orthoformate 1.89
    p-tert-butyltoluene 0.23
    methyl 4-tert-butylbenzoate 4.48
    morpholine 9.07
    tert-butylamine 0.39
    n-dodecanol 0.36
    dimethoxymethane 9.95
    ethylene carbonate 16.64
    cyrene 16.39
    2-ethoxyethyl acetate 8.76
    2-ethylhexyl acetate 1.87
    1,2,4-trichlorobenzene 6.41
    4-methylpyridine 9.67
    dibutyl ether 0.45
    2,6-dimethyl-4-heptanol 0.28
    DEF 15.11
    dimethyl isosorbide 8.96
    tetrachloroethylene 13.73
    eugenol 7.07
    triacetin 6.86
    span 80 5.72
    1,4-butanediol 6.58
    1,1-dichloroethane 7.32
    2-methyl-1-pentanol 2.38
    methyl formate 25.73
    2-methyl-1-butanol 3.29
    n-decane 0.04
    butyronitrile 4.36
    3,7-dimethyl-1-octanol 0.57
    1-chlorooctane 0.24
    1-chlorotetradecane 0.1
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.02
    cyclooctane 0.02
    cyclopentanol 4.97
    tetrahydropyran 2.82
    tert-amyl methyl ether 0.95
    2,5,8-trioxanonane 8.76
    1-hexene 0.25
    2-isopropoxyethanol 6.69
    2,2,2-trifluoroethanol 37.51
    methyl butyrate 5.74

    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