3-Oxo-14,15-dehydrorhazinilam

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  • Identifiers

    CAS number
    139955-87-6

    Molecular formula
    C19H18N2O2

    SMILES
    CCC12CCC(=O)NC3=CC=CC=C3C4=C1N(C=C4)C(=O)C=C2

    Safety labels

  • Odor profile

    Fragrance
    Odorless 33.12%
    Spicy 27.48%
    Nutty 24.32%
    Roasted 23.13%
    Animal 22.67%
    Burnt 22.61%
    Bitter 21.47%
    Popcorn 18.7%
    Musty 18.55%
    Savory 18.27%

     

    Flavor
    Bitter 91.85%
    Cedarleaf 20.43%
    Lovage 20.16%
    Odorless 19.35%
    Very strong 19.21%
    Nitrile 19.19%
    Indole 19.19%
    Cereal 18.69%
    Basil 18.18%
    Sweet-like 18.09%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    4.76 (weak acid)

    Molecular weight
    306.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    735°C

    Flash point

    • 260.82 ˚C est.

  • Synonyms

    • 3-Oxo-14,15-dehydrorhazinilam
    • AQC-3
    • CHEBI:174931
    • 14,15-Didehydro-3-oxorhazinilam
    • DTXSID601152862
    • 139955-87-6
    • 3a-Ethyl-3a,4,5,7-tetrahydroindolizino[8,1-ef][1]benzazonine-1,6-dione
    • 8a-Ethyl-8,8a-dihydroindolizino[8,1-ef][1]benzazonine-6,11(5H,7H)-dione
    • 12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,13,17-hexaene-9,15-dione
    • 139955-87-6

  • Applications

    3-Oxo-14,15-dehydrorhazinilam (CAS 139955-87-6) is primarily used in pharmaceutical research as a synthetic intermediate and structural scaffold for rhazinilam-like heterocycles; it also serves as a building block for small-molecule synthesis in organic chemistry. In analytical laboratories it functions as a reference compound for method development and impurity profiling of related structures. The compound is commonly evaluated in medicinal chemistry programs and SAR studies to explore the potential biological activity of rhazinilam-type frameworks. It may be encountered in specialty chemical supply for research-scale synthesis of related derivatives and screening libraries. Its use is typically limited to laboratory-scale synthesis and is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.48
    methanol 2.94
    isopropanol 1.05
    water 0.01
    ethyl acetate 4.74
    n-propanol 1.52
    acetone 7.85
    n-butanol 1.6
    acetonitrile 2.44
    DMF 47.54
    toluene 2.56
    isobutanol 1.4
    1,4-dioxane 12.6
    methyl acetate 6.51
    THF 15.98
    2-butanone 10.52
    n-pentanol 2.15
    sec-butanol 0.84
    n-hexane 0.01
    ethylene glycol 2.15
    NMP 53.58
    cyclohexane 0.04
    DMSO 24.44
    n-butyl acetate 8.52
    n-octanol 1.81
    chloroform 15.48
    n-propyl acetate 6.65
    acetic acid 6.57
    dichloromethane 15.22
    cyclohexanone 28.67
    propylene glycol 1.37
    isopropyl acetate 4.9
    DMAc 74.11
    2-ethoxyethanol 8.81
    isopentanol 2.67
    n-heptane 0.02
    ethyl formate 6.38
    1,2-dichloroethane 8.87
    n-hexanol 2.58
    2-methoxyethanol 14.01
    isobutyl acetate 7.05
    tetrachloromethane 0.92
    n-pentyl acetate 9.37
    transcutol 14.36
    n-heptanol 3.14
    ethylbenzene 1.48
    MIBK 6.77
    2-propoxyethanol 16.97
    tert-butanol 1.46
    MTBE 0.71
    2-butoxyethanol 13.04
    propionic acid 4.84
    o-xylene 1.97
    formic acid 5.59
    diethyl ether 0.64
    m-xylene 2.2
    p-xylene 2.76
    chlorobenzene 7.43
    dimethyl carbonate 10.32
    n-octane 0.03
    formamide 9.34
    cyclopentanone 35.31
    2-pentanone 6.98
    anisole 5.09
    cyclopentyl methyl ether 3.73
    gamma-butyrolactone 36.42
    1-methoxy-2-propanol 9.39
    pyridine 22.12
    3-pentanone 5.56
    furfural 39.02
    n-dodecane 0.08
    diethylene glycol 18.85
    diisopropyl ether 0.34
    tert-amyl alcohol 1.11
    acetylacetone 14.07
    n-hexadecane 0.1
    acetophenone 12.85
    methyl propionate 7.21
    isopentyl acetate 10.74
    trichloroethylene 28.74
    n-nonanol 2.42
    cyclohexanol 2.24
    benzyl alcohol 10.27
    2-ethylhexanol 2.48
    isooctanol 3.18
    dipropyl ether 1.04
    1,2-dichlorobenzene 8.79
    ethyl lactate 8.08
    propylene carbonate 18.0
    n-methylformamide 13.33
    2-pentanol 0.69
    n-pentane 0.01
    1-propoxy-2-propanol 8.9
    1-methoxy-2-propyl acetate 14.18
    2-(2-methoxypropoxy) propanol 13.72
    mesitylene 1.32
    ε-caprolactone 21.27
    p-cymene 2.16
    epichlorohydrin 31.91
    1,1,1-trichloroethane 5.19
    2-aminoethanol 2.67
    morpholine-4-carbaldehyde 47.12
    sulfolane 46.54
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 5.64
    n-hexyl acetate 7.98
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 12.92
    sec-butyl acetate 4.95
    tert-butyl acetate 5.45
    decalin 0.1
    glycerin 6.74
    diglyme 22.0
    acrylic acid 7.85
    isopropyl myristate 4.36
    n-butyric acid 6.8
    acetyl acetate 5.99
    di(2-ethylhexyl) phthalate 10.3
    ethyl propionate 5.61
    nitromethane 16.34
    1,2-diethoxyethane 5.33
    benzonitrile 14.94
    trioctyl phosphate 6.37
    1-bromopropane 1.64
    gamma-valerolactone 54.66
    n-decanol 1.97
    triethyl phosphate 6.83
    4-methyl-2-pentanol 1.24
    propionitrile 4.02
    vinylene carbonate 20.82
    1,1,2-trichlorotrifluoroethane 32.9
    DMS 13.52
    cumene 1.42
    2-octanol 1.6
    2-hexanone 7.62
    octyl acetate 6.08
    limonene 1.94
    1,2-dimethoxyethane 15.74
    ethyl orthosilicate 5.72
    tributyl phosphate 6.68
    diacetone alcohol 10.08
    N,N-dimethylaniline 4.38
    acrylonitrile 9.25
    aniline 6.21
    1,3-propanediol 4.92
    bromobenzene 6.38
    dibromomethane 5.54
    1,1,2,2-tetrachloroethane 18.79
    2-methyl-cyclohexyl acetate 9.55
    tetrabutyl urea 11.02
    diisobutyl methanol 1.62
    2-phenylethanol 12.32
    styrene 1.86
    dioctyl adipate 8.42
    dimethyl sulfate 21.27
    ethyl butyrate 6.08
    methyl lactate 10.53
    butyl lactate 10.15
    diethyl carbonate 5.98
    propanediol butyl ether 7.77
    triethyl orthoformate 6.23
    p-tert-butyltoluene 1.71
    methyl 4-tert-butylbenzoate 14.71
    morpholine 11.71
    tert-butylamine 0.47
    n-dodecanol 1.54
    dimethoxymethane 15.13
    ethylene carbonate 16.05
    cyrene 24.37
    2-ethoxyethyl acetate 14.58
    2-ethylhexyl acetate 8.51
    1,2,4-trichlorobenzene 13.67
    4-methylpyridine 17.05
    dibutyl ether 1.43
    2,6-dimethyl-4-heptanol 1.62
    DEF 11.85
    dimethyl isosorbide 25.07
    tetrachloroethylene 11.42
    eugenol 19.13
    triacetin 12.68
    span 80 10.94
    1,4-butanediol 2.96
    1,1-dichloroethane 4.71
    2-methyl-1-pentanol 3.23
    methyl formate 11.6
    2-methyl-1-butanol 1.8
    n-decane 0.09
    butyronitrile 3.65
    3,7-dimethyl-1-octanol 2.53
    1-chlorooctane 0.85
    1-chlorotetradecane 0.52
    n-nonane 0.05
    undecane 0.08
    tert-butylcyclohexane 0.08
    cyclooctane 0.02
    cyclopentanol 3.1
    tetrahydropyran 4.17
    tert-amyl methyl ether 0.84
    2,5,8-trioxanonane 20.52
    1-hexene 0.14
    2-isopropoxyethanol 7.36
    2,2,2-trifluoroethanol 5.49
    methyl butyrate 8.27

    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