4-Methoxybrassinin

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  • Identifiers

    CAS number
    129602-03-5

    Molecular formula
    C12H14N2OS2

    SMILES
    COC1=CC=CC2=C1C(=CN2)CNC(=S)SC

    Safety labels

  • Odor profile

    Fragrance
    Meaty 53.26%
    Roasted 48.41%
    Sulfurous 47.6%
    Savory 41.74%
    Fruity 40.4%
    Cooked 38.98%
    Cheesy 30.13%
    Burnt 26.09%
    Grape 25.39%
    Onion 24.14%

     

    Flavor
    Bitter 67.05%
    Odorless 29.7%
    Roasted 27.13%
    Bland 24.59%
    Mild 22.43%
    Scallion 21.05%
    Taco 20.23%
    Nitrile 20.2%
    Cooked 19.93%
    Cedarleaf 19.8%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    8.89 (weak base)

    Molecular weight
    266.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    656°C

    Flash point

    • 206.89 ˚C est.

  • Synonyms

    • 4-Methoxybrassinin
    • methyl N-[(4-methoxy-1H-indol-3-yl)methyl]carbamodithioate
    • N-[(4-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide
    • 4-(1H-Indazol-5-ylazo)-N-methyl-Benzenamine
    • Methyl N-((4-methoxy-1H-indol-3-yl)methyl)carbamodithioate
    • N-((4-methoxy-1H-indol-3-yl)methyl)(methylsulfanyl)carbothioamide
    • N-((4-Methoxy-1H-indol-3-yl)methyl)(methylsulfanyl)carboimidothioate
    • N-((4-Methoxy-1H-indol-3-yl)methyl)(methylsulphanyl)carboimidothioate
    • N-((4-Methoxy-1H-indol-3-yl)methyl)(methylsulphanyl)carboimidothioic acid
    • N-[(4-Methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carboimidothioate
    • N-[(4-Methoxy-1H-indol-3-yl)methyl](methylsulphanyl)carboimidothioate
    • N-[(4-Methoxy-1H-indol-3-yl)methyl](methylsulphanyl)carboimidothioic acid
    • RefChem:99635
    • CHEBI:169342
    • DTXSID601194450
    • 129602-03-5
    • Methyl [(4-methoxy-1H-indol-3-yl)methyl]carbamodithioate
    • 129602-03-5

  • Applications

    For 4-Methoxybrassinin (CAS 129602-03-5), the compound is primarily of interest as a synthetic building block and scaffold in medicinal and agricultural chemistry. Its practical applications are research-oriented: it is used as an intermediate in the preparation of related bioactive compounds, is evaluated in structure-activity studies for pharmaceutical discovery, is investigated for antifungal and antimicrobial-type activities that may inform agrochemical research, and serves as a starting material for generating chemical libraries in industrial R&D.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.22
    methanol 28.05
    isopropanol 8.16
    water 0.21
    ethyl acetate 9.76
    n-propanol 13.56
    acetone 25.63
    n-butanol 11.85
    acetonitrile 3.8
    DMF 257.93
    toluene 0.45
    isobutanol 9.61
    1,4-dioxane 17.63
    methyl acetate 18.11
    THF 60.68
    2-butanone 26.52
    n-pentanol 12.93
    sec-butanol 9.79
    n-hexane 0.06
    ethylene glycol 23.06
    NMP 90.35
    cyclohexane 0.07
    DMSO 157.74
    n-butyl acetate 10.81
    n-octanol 6.47
    chloroform 12.8
    n-propyl acetate 14.08
    acetic acid 40.64
    dichloromethane 10.77
    cyclohexanone 30.99
    propylene glycol 25.87
    isopropyl acetate 6.71
    DMAc 192.89
    2-ethoxyethanol 74.37
    isopentanol 10.99
    n-heptane 0.16
    ethyl formate 16.33
    1,2-dichloroethane 7.41
    n-hexanol 9.78
    2-methoxyethanol 106.08
    isobutyl acetate 10.7
    tetrachloromethane 1.22
    n-pentyl acetate 14.22
    transcutol 99.62
    n-heptanol 9.84
    ethylbenzene 0.6
    MIBK 10.58
    2-propoxyethanol 52.57
    tert-butanol 9.02
    MTBE 3.83
    2-butoxyethanol 39.5
    propionic acid 19.74
    o-xylene 0.68
    formic acid 44.06
    diethyl ether 2.2
    m-xylene 0.65
    p-xylene 1.27
    chlorobenzene 3.1
    dimethyl carbonate 17.46
    n-octane 0.16
    formamide 60.58
    cyclopentanone 58.07
    2-pentanone 14.96
    anisole 6.65
    cyclopentyl methyl ether 7.55
    gamma-butyrolactone 62.0
    1-methoxy-2-propanol 65.16
    pyridine 12.29
    3-pentanone 10.41
    furfural 62.22
    n-dodecane 0.23
    diethylene glycol 72.12
    diisopropyl ether 0.86
    tert-amyl alcohol 10.23
    acetylacetone 27.44
    n-hexadecane 0.25
    acetophenone 15.31
    methyl propionate 16.74
    isopentyl acetate 12.04
    trichloroethylene 23.25
    n-nonanol 7.12
    cyclohexanol 7.39
    benzyl alcohol 15.52
    2-ethylhexanol 6.16
    isooctanol 8.6
    dipropyl ether 3.08
    1,2-dichlorobenzene 5.05
    ethyl lactate 21.55
    propylene carbonate 28.92
    n-methylformamide 63.76
    2-pentanol 5.38
    n-pentane 0.05
    1-propoxy-2-propanol 31.13
    1-methoxy-2-propyl acetate 22.35
    2-(2-methoxypropoxy) propanol 36.56
    mesitylene 0.56
    ε-caprolactone 28.75
    p-cymene 1.55
    epichlorohydrin 57.26
    1,1,1-trichloroethane 5.03
    2-aminoethanol 31.92
    morpholine-4-carbaldehyde 104.14
    sulfolane 88.15
    2,2,4-trimethylpentane 0.13
    2-methyltetrahydrofuran 15.41
    n-hexyl acetate 13.69
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 46.55
    sec-butyl acetate 7.66
    tert-butyl acetate 8.54
    decalin 0.14
    glycerin 69.82
    diglyme 76.75
    acrylic acid 26.08
    isopropyl myristate 6.15
    n-butyric acid 23.85
    acetyl acetate 8.31
    di(2-ethylhexyl) phthalate 13.77
    ethyl propionate 10.48
    nitromethane 74.75
    1,2-diethoxyethane 16.7
    benzonitrile 10.45
    trioctyl phosphate 9.05
    1-bromopropane 2.11
    gamma-valerolactone 92.95
    n-decanol 5.46
    triethyl phosphate 9.71
    4-methyl-2-pentanol 4.24
    propionitrile 5.21
    vinylene carbonate 27.83
    1,1,2-trichlorotrifluoroethane 72.26
    DMS 16.38
    cumene 0.85
    2-octanol 6.21
    2-hexanone 16.56
    octyl acetate 9.61
    limonene 2.15
    1,2-dimethoxyethane 64.83
    ethyl orthosilicate 8.22
    tributyl phosphate 9.83
    diacetone alcohol 26.04
    N,N-dimethylaniline 5.75
    acrylonitrile 11.25
    aniline 4.5
    1,3-propanediol 43.15
    bromobenzene 1.89
    dibromomethane 4.43
    1,1,2,2-tetrachloroethane 19.41
    2-methyl-cyclohexyl acetate 12.13
    tetrabutyl urea 15.69
    diisobutyl methanol 3.18
    2-phenylethanol 14.81
    styrene 0.76
    dioctyl adipate 12.81
    dimethyl sulfate 43.6
    ethyl butyrate 9.67
    methyl lactate 33.81
    butyl lactate 22.79
    diethyl carbonate 8.66
    propanediol butyl ether 35.96
    triethyl orthoformate 9.71
    p-tert-butyltoluene 1.46
    methyl 4-tert-butylbenzoate 21.63
    morpholine 32.46
    tert-butylamine 2.56
    n-dodecanol 4.02
    dimethoxymethane 56.62
    ethylene carbonate 20.5
    cyrene 49.08
    2-ethoxyethyl acetate 29.26
    2-ethylhexyl acetate 9.11
    1,2,4-trichlorobenzene 8.03
    4-methylpyridine 9.4
    dibutyl ether 3.97
    2,6-dimethyl-4-heptanol 3.18
    DEF 30.75
    dimethyl isosorbide 50.89
    tetrachloroethylene 11.37
    eugenol 33.31
    triacetin 25.69
    span 80 27.8
    1,4-butanediol 26.25
    1,1-dichloroethane 4.9
    2-methyl-1-pentanol 12.43
    methyl formate 46.79
    2-methyl-1-butanol 10.99
    n-decane 0.3
    butyronitrile 5.71
    3,7-dimethyl-1-octanol 6.25
    1-chlorooctane 1.95
    1-chlorotetradecane 1.02
    n-nonane 0.21
    undecane 0.26
    tert-butylcyclohexane 0.15
    cyclooctane 0.04
    cyclopentanol 13.54
    tetrahydropyran 6.98
    tert-amyl methyl ether 4.34
    2,5,8-trioxanonane 57.81
    1-hexene 0.43
    2-isopropoxyethanol 41.14
    2,2,2-trifluoroethanol 26.93
    methyl butyrate 18.17

    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