Sempervirine nitrate

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  • Identifiers

    CAS number
    5436-46-4

    Molecular formula
    C19H17N3O3

    SMILES
    C1CCC2=CN3C=CC4=C5C=CC=CC5=NC4=C3C=C2C1.[N+](=O)(O)[O-]

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 56.05%
    Animal 50.43%
    Fruity 49.6%
    Neroli 28.45%
    Musk 27.71%
    Earthy 27.3%
    Musty 24.67%
    Grape 24.58%
    Orange 22.57%
    Burnt 22.48%

     

    Flavor
    Bitter 86.2%
    Animal 28.69%
    Very strong 21.6%
    Indole 21.01%
    Cereal 20.12%
    Moth ball 19.33%
    Alkaline 18.86%
    Naphthelene 18.78%
    Rotten 18.19%
    Nitrile 18.05%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    5.87 (weak acid)

    Molecular weight
    335.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    590°C

    Flash point

    • 249.41 ˚C est.

  • Synonyms

    • Sempervirine nitrate
    • 5436-46-4
    • SEMPERVIRINE, NITRATE, DIHYDRATE
    • NSC21728
    • nitric acid;16,17,18,19-tetrahydroyohimban
    • SCHEMBL30968915
    • DTXSID70417707
    • NSC-21728
    • FS65667
    • Benz[g]indolo[2,3-a]quinolizine, 1,2,3,4-tetrahydro-, mononitrate
    • Nitric acid--1,3,5,6,14,15,20,21-octadehydroyohimban (1/1)
    • 5436-46-4

  • Applications

    Sempervirine nitrate (CAS 5436-46-4) is the nitrate salt of a nitrogen-containing alkaloid and is primarily encountered in research and development as an intermediate and building block for organic synthesis, including exploration of alkaloid-like scaffolds in medicinal chemistry. In laboratory settings, it serves as a reagent and as a stable salt form to facilitate handling and storage of nitrogenous compounds. It is commonly evaluated in pharmaceutical and medicinal chemistry programs as a potential lead scaffold and foundation for further optimization. Analytical and academic laboratories may use it as a reference standard or analytical reagent for alkaloid-related analyses, and it can function as a starting material for preparative transformations in small- to mid-scale synthesis. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.78
    methanol 8.67
    isopropanol 5.36
    water 0.0
    ethyl acetate 45.97
    n-propanol 12.65
    acetone 47.57
    n-butanol 14.06
    acetonitrile 7.51
    DMF 98.38
    toluene 109.2
    isobutanol 10.26
    1,4-dioxane 128.52
    methyl acetate 39.29
    THF 210.7
    2-butanone 57.27
    n-pentanol 13.79
    sec-butanol 6.94
    n-hexane 2.27
    ethylene glycol 2.86
    NMP 72.63
    cyclohexane 6.14
    DMSO 41.25
    n-butyl acetate 41.69
    n-octanol 5.64
    chloroform 182.42
    n-propyl acetate 36.89
    acetic acid 17.83
    dichloromethane 319.84
    cyclohexanone 99.08
    propylene glycol 2.75
    isopropyl acetate 39.12
    DMAc 108.75
    2-ethoxyethanol 35.83
    isopentanol 17.7
    n-heptane 2.85
    ethyl formate 28.2
    1,2-dichloroethane 212.05
    n-hexanol 16.4
    2-methoxyethanol 50.47
    isobutyl acetate 42.49
    tetrachloromethane 14.84
    n-pentyl acetate 35.01
    transcutol 192.38
    n-heptanol 9.39
    ethylbenzene 33.23
    MIBK 44.63
    2-propoxyethanol 50.47
    tert-butanol 7.51
    MTBE 22.5
    2-butoxyethanol 29.86
    propionic acid 13.55
    o-xylene 38.76
    formic acid 6.0
    diethyl ether 42.68
    m-xylene 48.56
    p-xylene 41.73
    chlorobenzene 89.16
    dimethyl carbonate 38.69
    n-octane 1.72
    formamide 11.91
    cyclopentanone 127.46
    2-pentanone 50.91
    anisole 58.27
    cyclopentyl methyl ether 73.72
    gamma-butyrolactone 119.15
    1-methoxy-2-propanol 28.81
    pyridine 198.36
    3-pentanone 52.88
    furfural 137.52
    n-dodecane 1.63
    diethylene glycol 34.4
    diisopropyl ether 15.33
    tert-amyl alcohol 8.24
    acetylacetone 82.0
    n-hexadecane 1.99
    acetophenone 59.18
    methyl propionate 44.56
    isopentyl acetate 58.19
    trichloroethylene 357.48
    n-nonanol 7.83
    cyclohexanol 17.25
    benzyl alcohol 42.96
    2-ethylhexanol 16.54
    isooctanol 10.93
    dipropyl ether 27.79
    1,2-dichlorobenzene 78.54
    ethyl lactate 15.92
    propylene carbonate 57.64
    n-methylformamide 23.76
    2-pentanol 8.42
    n-pentane 2.53
    1-propoxy-2-propanol 25.53
    1-methoxy-2-propyl acetate 66.35
    2-(2-methoxypropoxy) propanol 39.09
    mesitylene 25.85
    ε-caprolactone 72.67
    p-cymene 20.08
    epichlorohydrin 255.43
    1,1,1-trichloroethane 72.58
    2-aminoethanol 6.4
    morpholine-4-carbaldehyde 106.65
    sulfolane 101.16
    2,2,4-trimethylpentane 2.42
    2-methyltetrahydrofuran 83.68
    n-hexyl acetate 32.28
    isooctane 2.21
    2-(2-butoxyethoxy)ethanol 52.76
    sec-butyl acetate 36.5
    tert-butyl acetate 43.62
    decalin 5.78
    glycerin 8.35
    diglyme 124.91
    acrylic acid 16.92
    isopropyl myristate 20.47
    n-butyric acid 27.98
    acetyl acetate 36.53
    di(2-ethylhexyl) phthalate 26.75
    ethyl propionate 36.37
    nitromethane 39.43
    1,2-diethoxyethane 87.1
    benzonitrile 50.75
    trioctyl phosphate 14.23
    1-bromopropane 66.3
    gamma-valerolactone 175.16
    n-decanol 7.0
    triethyl phosphate 24.64
    4-methyl-2-pentanol 10.26
    propionitrile 15.22
    vinylene carbonate 64.9
    1,1,2-trichlorotrifluoroethane 89.95
    DMS 53.88
    cumene 22.87
    2-octanol 5.48
    2-hexanone 40.52
    octyl acetate 22.2
    limonene 21.93
    1,2-dimethoxyethane 92.1
    ethyl orthosilicate 25.44
    tributyl phosphate 18.68
    diacetone alcohol 34.4
    N,N-dimethylaniline 38.16
    acrylonitrile 25.58
    aniline 59.34
    1,3-propanediol 14.22
    bromobenzene 115.12
    dibromomethane 150.51
    1,1,2,2-tetrachloroethane 194.23
    2-methyl-cyclohexyl acetate 42.32
    tetrabutyl urea 26.28
    diisobutyl methanol 12.26
    2-phenylethanol 45.48
    styrene 42.72
    dioctyl adipate 32.9
    dimethyl sulfate 50.89
    ethyl butyrate 37.58
    methyl lactate 18.6
    butyl lactate 20.46
    diethyl carbonate 30.1
    propanediol butyl ether 14.32
    triethyl orthoformate 32.52
    p-tert-butyltoluene 18.45
    methyl 4-tert-butylbenzoate 43.21
    morpholine 105.92
    tert-butylamine 5.56
    n-dodecanol 6.34
    dimethoxymethane 101.97
    ethylene carbonate 47.54
    cyrene 40.5
    2-ethoxyethyl acetate 76.18
    2-ethylhexyl acetate 48.65
    1,2,4-trichlorobenzene 91.87
    4-methylpyridine 128.07
    dibutyl ether 21.39
    2,6-dimethyl-4-heptanol 12.26
    DEF 63.75
    dimethyl isosorbide 88.11
    tetrachloroethylene 144.09
    eugenol 45.27
    triacetin 40.07
    span 80 27.24
    1,4-butanediol 6.36
    1,1-dichloroethane 71.68
    2-methyl-1-pentanol 20.2
    methyl formate 27.64
    2-methyl-1-butanol 15.8
    n-decane 2.21
    butyronitrile 19.09
    3,7-dimethyl-1-octanol 11.49
    1-chlorooctane 9.82
    1-chlorotetradecane 6.2
    n-nonane 1.66
    undecane 1.86
    tert-butylcyclohexane 4.69
    cyclooctane 2.93
    cyclopentanol 14.93
    tetrahydropyran 94.37
    tert-amyl methyl ether 19.95
    2,5,8-trioxanonane 85.61
    1-hexene 12.03
    2-isopropoxyethanol 27.38
    2,2,2-trifluoroethanol 7.26
    methyl butyrate 43.81

    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