(2S,3S)-N-(4-((Aminoiminomethyl)amino)butyl)-5-((1E)-3-((4-((aminoiminomethyl)amino)butyl)amino)-3-oxo-1-propen-1-yl)-2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-3-benzofurancarboxamide

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  • Identifiers

    CAS number
    10502-21-3

    Molecular formula
    C29H40N8O5

    SMILES
    COC1=CC(=CC2=C1O[C@@H]([C@H]2C(=O)NCCCCN=C(N)N)C3=CC=C(C=C3)O)/C=C/C(=O)NCCCCN=C(N)N

    Safety labels

  • Odor profile

    Fragrance
    Odorless 54.08%
    Meaty 45.21%
    Savory 44.86%
    Cooling 32.16%
    Fishy 31.49%
    Cooked 26.02%
    Roasted 24.43%
    Cheesy 22.97%
    Animal 19.9%
    Ripe 18.68%

     

    Flavor
    Bitter 71.88%
    Odorless 44.11%
    Bland 30.13%
    Mild 23.99%
    Sweet-like 20.8%
    Nitrile 20.28%
    Cedarleaf 19.59%
    Taco 18.63%
    Parsley 18.51%
    Scallion 18.47%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    0.1

    pKa est.
    11.33 (strong base)

    Molecular weight
    580.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1385°C

    Flash point

    • 281.14 ˚C est.

  • Synonyms

    • Hordatine B
    • CHEBI:5763
    • 10502-21-3
    • RefChem:146823
    • (2S,3S)-N-(4-((Aminoiminomethyl)amino)butyl)-5-((1E)-3-((4-((aminoiminomethyl)amino)butyl)amino)-3-oxo-1-propen-1-yl)-2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-3-benzofurancarboxamide
    • SCHEMBL30422666
    • C08308
    • Q27106882
    • (2S,3S)-N-(4-carbamimidamidobutyl)-5-{(1E)-3-[(4-carbamimidamidobutyl)amino]-3-oxoprop-1-en-1-yl}-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide
    • 10502-21-3

  • Applications

    Chemical name: (2S,3S)-N-(4-((Aminoiminomethyl)amino)butyl)-5-((1E)-3-((4-((aminoiminomethyl)amino)butyl)amino)-3-oxo-1-propen-1-yl)-2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-3-benzofurancarboxamide; CAS number: 10502-21-3. The compound is typically considered a synthetic intermediate in pharmaceutical research and medicinal chemistry, serving as a complex scaffold for benzofuranamide libraries and structure-activity relationship (SAR) studies. It is also used as a lab-scale synthetic building block to support the development of diverse analogs for potential drug-like properties. Additionally, owing to its polyfunctional amide and amino groups, it may be explored as a building block for functional materials in polymers or coating/ink formulations in materials research. Finally, it is often employed as a research tool in industrial and academic laboratories to optimize synthetic routes and to probe the physicochemical properties of benzofuranamide derivatives, subject to local formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.47
    methanol 45.38
    isopropanol 7.75
    water 1.0
    ethyl acetate 3.05
    n-propanol 12.59
    acetone 12.13
    n-butanol 7.63
    acetonitrile 4.19
    DMF 53.75
    toluene 0.64
    isobutanol 5.13
    1,4-dioxane 7.42
    methyl acetate 5.19
    THF 19.05
    2-butanone 9.98
    n-pentanol 5.49
    sec-butanol 6.05
    n-hexane 0.13
    ethylene glycol 16.13
    NMP 50.6
    cyclohexane 0.12
    DMSO 83.44
    n-butyl acetate 1.41
    n-octanol 1.53
    chloroform 11.6
    n-propyl acetate 2.19
    acetic acid 71.28
    dichloromethane 10.43
    cyclohexanone 12.92
    propylene glycol 23.18
    isopropyl acetate 1.35
    DMAc 67.21
    2-ethoxyethanol 23.0
    isopentanol 3.29
    n-heptane 0.08
    ethyl formate 9.04
    1,2-dichloroethane 5.15
    n-hexanol 1.74
    2-methoxyethanol 48.72
    isobutyl acetate 0.99
    tetrachloromethane 1.63
    n-pentyl acetate 2.19
    transcutol 18.07
    n-heptanol 1.82
    ethylbenzene 0.28
    MIBK 1.51
    2-propoxyethanol 12.88
    tert-butanol 2.65
    MTBE 0.81
    2-butoxyethanol 10.56
    propionic acid 17.1
    o-xylene 0.34
    formic acid 88.25
    diethyl ether 1.98
    m-xylene 0.26
    p-xylene 0.42
    chlorobenzene 1.14
    dimethyl carbonate 5.97
    n-octane 0.06
    formamide 63.47
    cyclopentanone 20.05
    2-pentanone 5.22
    anisole 1.04
    cyclopentyl methyl ether 2.47
    gamma-butyrolactone 22.83
    1-methoxy-2-propanol 23.13
    pyridine 9.64
    3-pentanone 3.83
    furfural 21.47
    n-dodecane 0.04
    diethylene glycol 16.83
    diisopropyl ether 0.18
    tert-amyl alcohol 2.59
    acetylacetone 5.38
    n-hexadecane 0.05
    acetophenone 2.19
    methyl propionate 5.83
    isopentyl acetate 1.04
    trichloroethylene 12.16
    n-nonanol 1.5
    cyclohexanol 3.33
    benzyl alcohol 3.85
    2-ethylhexanol 0.64
    isooctanol 1.03
    dipropyl ether 0.9
    1,2-dichlorobenzene 0.98
    ethyl lactate 4.56
    propylene carbonate 8.44
    n-methylformamide 37.27
    2-pentanol 2.36
    n-pentane 0.14
    1-propoxy-2-propanol 6.1
    1-methoxy-2-propyl acetate 2.51
    2-(2-methoxypropoxy) propanol 6.2
    mesitylene 0.11
    ε-caprolactone 10.9
    p-cymene 0.13
    epichlorohydrin 18.15
    1,1,1-trichloroethane 2.33
    2-aminoethanol 24.54
    morpholine-4-carbaldehyde 35.41
    sulfolane 42.31
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 5.08
    n-hexyl acetate 2.21
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 9.72
    sec-butyl acetate 0.95
    tert-butyl acetate 0.82
    decalin 0.04
    glycerin 45.73
    diglyme 13.96
    acrylic acid 24.46
    isopropyl myristate 0.59
    n-butyric acid 14.72
    acetyl acetate 2.11
    di(2-ethylhexyl) phthalate 1.45
    ethyl propionate 1.81
    nitromethane 44.99
    1,2-diethoxyethane 2.52
    benzonitrile 2.19
    trioctyl phosphate 1.25
    1-bromopropane 2.02
    gamma-valerolactone 44.14
    n-decanol 0.97
    triethyl phosphate 0.99
    4-methyl-2-pentanol 0.73
    propionitrile 3.72
    vinylene carbonate 9.84
    1,1,2-trichlorotrifluoroethane 44.72
    DMS 2.22
    cumene 0.18
    2-octanol 0.92
    2-hexanone 3.35
    octyl acetate 1.29
    limonene 0.19
    1,2-dimethoxyethane 14.89
    ethyl orthosilicate 0.84
    tributyl phosphate 1.33
    diacetone alcohol 4.19
    N,N-dimethylaniline 0.88
    acrylonitrile 6.59
    aniline 2.95
    1,3-propanediol 26.47
    bromobenzene 0.76
    dibromomethane 4.91
    1,1,2,2-tetrachloroethane 9.87
    2-methyl-cyclohexyl acetate 0.96
    tetrabutyl urea 2.37
    diisobutyl methanol 0.21
    2-phenylethanol 1.94
    styrene 0.37
    dioctyl adipate 1.45
    dimethyl sulfate 12.11
    ethyl butyrate 1.23
    methyl lactate 13.48
    butyl lactate 4.67
    diethyl carbonate 0.91
    propanediol butyl ether 11.92
    triethyl orthoformate 1.3
    p-tert-butyltoluene 0.1
    methyl 4-tert-butylbenzoate 2.53
    morpholine 15.83
    tert-butylamine 0.77
    n-dodecanol 0.61
    dimethoxymethane 17.9
    ethylene carbonate 6.92
    cyrene 9.9
    2-ethoxyethyl acetate 4.22
    2-ethylhexyl acetate 0.75
    1,2,4-trichlorobenzene 1.58
    4-methylpyridine 5.0
    dibutyl ether 0.86
    2,6-dimethyl-4-heptanol 0.21
    DEF 9.35
    dimethyl isosorbide 5.71
    tetrachloroethylene 7.0
    eugenol 4.3
    triacetin 3.4
    span 80 5.84
    1,4-butanediol 12.57
    1,1-dichloroethane 3.66
    2-methyl-1-pentanol 2.54
    methyl formate 25.22
    2-methyl-1-butanol 4.2
    n-decane 0.09
    butyronitrile 3.17
    3,7-dimethyl-1-octanol 0.65
    1-chlorooctane 0.38
    1-chlorotetradecane 0.14
    n-nonane 0.08
    undecane 0.06
    tert-butylcyclohexane 0.03
    cyclooctane 0.04
    cyclopentanol 6.55
    tetrahydropyran 4.58
    tert-amyl methyl ether 0.89
    2,5,8-trioxanonane 8.44
    1-hexene 0.54
    2-isopropoxyethanol 8.63
    2,2,2-trifluoroethanol 26.58
    methyl butyrate 3.25

    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
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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
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Category 4
Products related to fine fragrance
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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
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