(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)-3-benzofurancarboxamide

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  • Identifiers

    CAS number
    7073-64-5

    Molecular formula
    C28H38N8O4

    SMILES
    C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 53.21%
    Meaty 46.09%
    Savory 44.69%
    Fishy 33.95%
    Cooling 30.83%
    Cooked 26.83%
    Cheesy 24.4%
    Roasted 24.3%
    Animal 20.63%
    Ripe 19.93%

     

    Flavor
    Bitter 70.59%
    Odorless 44.42%
    Bland 28.33%
    Mild 24.78%
    Nitrile 20.72%
    Sweet-like 20.69%
    Cedarleaf 19.56%
    Taco 18.84%
    Scallion 18.71%
    Very strong 18.7%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    0.1

    pKa est.
    10.9 (weak base)

    Molecular weight
    550.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1353°C

    Flash point

    • 292.8 ˚C est.

  • Synonyms

    • Hordatine A
    • 7073-64-5
    • SY4PNW8T8B
    • CHEBI:5762
    • (2S,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
    • (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)-3-benzofurancarboxamide
    • (2S,3S)-N-(4-(diaminomethylideneamino)butyl)-5-((E)-3-(4-(diaminomethylideneamino)butylamino)-3-oxoprop-1-enyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
    • (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)-3-benzofurancarboxamide
    • RefChem:905899
    • CHEMBL567589
    • SCHEMBL30423594
    • BDBM50302533
    • C08307
    • Q27106881
    • (2S,3S)-N-(4-carbamimidamidobutyl)-5-{(1E)-3-[(4-carbamimidamidobutyl)amino]-3-oxoprop-1-en-1-yl}-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
    • (2S,3S)-N-(4-guanidinobutyl)-5-(3-(4-guanidinobutylamino)-3-oxoprop-1-enyl)-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-carboxamide
    • 3-Benzofurancarboxamide, 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)-, (2S,3S)-
    • 3-Benzofurancarboxamide, N-[4-[(aminoiminomethyl)amino]butyl]-5-[(1E)-3-[[4-[(aminoiminomethyl)amino]butyl]amino]-3-oxo-1-propenyl]-2,3-dihydro-2-(4-hydroxyphenyl)-, (2S,3S)-
    • 7073-64-5

  • Applications

    The compound (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)-3-benzofurancarboxamide (CAS 7073-64-5) is primarily used as an intermediate and chiral building block in pharmaceutical development, enabling the construction of amide-rich scaffolds and SAR libraries. It is commonly evaluated as a starting material for asymmetric synthesis and for library generation of drug-like compounds. The molecule's multiple amino groups can function as ligands or coordinating sites in catalysis and coordination chemistry, and they also offer handles for selective conjugation in research contexts. In polymer and materials science, it may serve as a functional monomer or building block for functional polymers and advanced coatings. Overall, use is highly formulation- and regulation-dependent, with application in line with typical medicinal chemistry and materials research workflows, and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.98
    methanol 27.33
    isopropanol 4.12
    water 0.59
    ethyl acetate 1.41
    n-propanol 6.96
    acetone 6.4
    n-butanol 4.0
    acetonitrile 2.06
    DMF 32.21
    toluene 0.42
    isobutanol 2.69
    1,4-dioxane 4.59
    methyl acetate 2.43
    THF 13.82
    2-butanone 5.31
    n-pentanol 3.18
    sec-butanol 3.02
    n-hexane 0.09
    ethylene glycol 8.21
    NMP 27.94
    cyclohexane 0.07
    DMSO 52.92
    n-butyl acetate 0.76
    n-octanol 0.94
    chloroform 5.87
    n-propyl acetate 1.32
    acetic acid 29.07
    dichloromethane 4.84
    cyclohexanone 7.44
    propylene glycol 12.25
    isopropyl acetate 0.7
    DMAc 43.92
    2-ethoxyethanol 15.33
    isopentanol 1.7
    n-heptane 0.05
    ethyl formate 4.78
    1,2-dichloroethane 2.44
    n-hexanol 0.97
    2-methoxyethanol 30.16
    isobutyl acetate 0.63
    tetrachloromethane 0.81
    n-pentyl acetate 1.19
    transcutol 13.07
    n-heptanol 1.1
    ethylbenzene 0.21
    MIBK 0.92
    2-propoxyethanol 8.27
    tert-butanol 1.32
    MTBE 0.45
    2-butoxyethanol 7.15
    propionic acid 7.53
    o-xylene 0.21
    formic acid 44.55
    diethyl ether 1.04
    m-xylene 0.17
    p-xylene 0.3
    chlorobenzene 0.64
    dimethyl carbonate 2.81
    n-octane 0.04
    formamide 34.75
    cyclopentanone 12.07
    2-pentanone 2.85
    anisole 0.71
    cyclopentyl methyl ether 1.47
    gamma-butyrolactone 11.8
    1-methoxy-2-propanol 13.12
    pyridine 6.47
    3-pentanone 2.02
    furfural 13.96
    n-dodecane 0.03
    diethylene glycol 9.76
    diisopropyl ether 0.1
    tert-amyl alcohol 1.3
    acetylacetone 2.78
    n-hexadecane 0.03
    acetophenone 1.45
    methyl propionate 2.8
    isopentyl acetate 0.6
    trichloroethylene 5.91
    n-nonanol 0.95
    cyclohexanol 1.61
    benzyl alcohol 2.48
    2-ethylhexanol 0.36
    isooctanol 0.63
    dipropyl ether 0.61
    1,2-dichlorobenzene 0.52
    ethyl lactate 2.53
    propylene carbonate 3.99
    n-methylformamide 20.54
    2-pentanol 1.16
    n-pentane 0.07
    1-propoxy-2-propanol 3.71
    1-methoxy-2-propyl acetate 1.39
    2-(2-methoxypropoxy) propanol 4.29
    mesitylene 0.07
    ε-caprolactone 5.85
    p-cymene 0.08
    epichlorohydrin 10.6
    1,1,1-trichloroethane 1.1
    2-aminoethanol 14.21
    morpholine-4-carbaldehyde 22.11
    sulfolane 23.36
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 2.96
    n-hexyl acetate 1.24
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 6.8
    sec-butyl acetate 0.57
    tert-butyl acetate 0.49
    decalin 0.03
    glycerin 23.85
    diglyme 10.14
    acrylic acid 10.97
    isopropyl myristate 0.36
    n-butyric acid 6.9
    acetyl acetate 0.93
    di(2-ethylhexyl) phthalate 0.88
    ethyl propionate 1.09
    nitromethane 20.72
    1,2-diethoxyethane 1.72
    benzonitrile 1.34
    trioctyl phosphate 0.7
    1-bromopropane 1.05
    gamma-valerolactone 29.05
    n-decanol 0.61
    triethyl phosphate 0.58
    4-methyl-2-pentanol 0.38
    propionitrile 2.01
    vinylene carbonate 4.79
    1,1,2-trichlorotrifluoroethane 25.01
    DMS 1.11
    cumene 0.12
    2-octanol 0.54
    2-hexanone 2.26
    octyl acetate 0.74
    limonene 0.11
    1,2-dimethoxyethane 11.35
    ethyl orthosilicate 0.52
    tributyl phosphate 0.77
    diacetone alcohol 2.33
    N,N-dimethylaniline 0.65
    acrylonitrile 3.59
    aniline 1.78
    1,3-propanediol 15.2
    bromobenzene 0.43
    dibromomethane 2.33
    1,1,2,2-tetrachloroethane 5.22
    2-methyl-cyclohexyl acetate 0.63
    tetrabutyl urea 1.55
    diisobutyl methanol 0.12
    2-phenylethanol 1.16
    styrene 0.26
    dioctyl adipate 0.9
    dimethyl sulfate 5.38
    ethyl butyrate 0.75
    methyl lactate 6.8
    butyl lactate 2.71
    diethyl carbonate 0.5
    propanediol butyl ether 7.67
    triethyl orthoformate 0.82
    p-tert-butyltoluene 0.07
    methyl 4-tert-butylbenzoate 1.62
    morpholine 10.37
    tert-butylamine 0.39
    n-dodecanol 0.39
    dimethoxymethane 10.64
    ethylene carbonate 3.44
    cyrene 6.54
    2-ethoxyethyl acetate 2.21
    2-ethylhexyl acetate 0.43
    1,2,4-trichlorobenzene 0.86
    4-methylpyridine 3.31
    dibutyl ether 0.61
    2,6-dimethyl-4-heptanol 0.12
    DEF 5.08
    dimethyl isosorbide 3.96
    tetrachloroethylene 3.69
    eugenol 2.91
    triacetin 1.79
    span 80 3.68
    1,4-butanediol 6.88
    1,1-dichloroethane 1.76
    2-methyl-1-pentanol 1.48
    methyl formate 13.43
    2-methyl-1-butanol 2.11
    n-decane 0.06
    butyronitrile 1.8
    3,7-dimethyl-1-octanol 0.38
    1-chlorooctane 0.24
    1-chlorotetradecane 0.08
    n-nonane 0.05
    undecane 0.04
    tert-butylcyclohexane 0.02
    cyclooctane 0.02
    cyclopentanol 3.4
    tetrahydropyran 2.8
    tert-amyl methyl ether 0.46
    2,5,8-trioxanonane 6.37
    1-hexene 0.38
    2-isopropoxyethanol 5.44
    2,2,2-trifluoroethanol 11.36
    methyl butyrate 2.02

    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