Hydrocotarnine Hydrobromide

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  • Identifiers

    CAS number
    5985-00-2

    Molecular formula
    C12H16BrNO3

    SMILES
    CN1CCC2=CC3=C(C(=C2C1)OC)OCO3.Br

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Phenolic 33.96%
    Animal 32.63%
    Spicy 31.3%
    Sweet 29.72%
    Odorless 27.89%
    Vanilla 26.39%
    Smoky 25.88%
    Powdery 21.44%
    Burnt 19.47%
    Woody 19.31%

     

    Flavor
    Bitter 84.26%
    Parsley 20.9%
    Cedarleaf 20.87%
    Sweet-like 20.37%
    Cereal 20.3%
    Bland 20.17%
    Eugenol 19.78%
    Carrot 19.29%
    Ripe apricot 19.15%
    Naphthalic 19.03%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    6.93 (neutral)

    Molecular weight
    302.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    312°C

    Flash point

    • 154.28 ˚C est.

  • Synonyms

    • Hydrocotarnine hydrobromide
    • 5985-00-2
    • XSR2NNV6TM
    • DTXSID9045392
    • NSC-99784
    • 8-Methoxy-5,6-methylenedioxy-2-methyl-1,2,3,4-tetrahydroisoquinoline hydrobromide
    • 1,3-Dioxolo(4,5-g)isoquinoline, 5,6,7,8-tetrahydro-4-methoxy-6-methyl-, hydrobromide (1:1)
    • 5,6,7,8-Tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinoline hydrobromide
    • DTXCID7025392
    • RefChem:147058
    • 4-methoxy-6-methyl-5,6,7,8-tetrahydro-(1,3)dioxolo(4,5-g)isoquinolin-6-ium;bromide
    • UNII-XSR2NNV6TM
    • NSC 99784
    • Prestwick_267
    • 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrobromide
    • NSC99784
    • NCGC00016666-01
    • CAS-5985-00-2
    • HYDROCOFARMINE HBR
    • Hydrocotarnine (hydrobromide)
    • MLS002153904
    • orb1682402
    • SCHEMBL4281040
    • CHEMBL1569495
    • HMS1569J12
    • Tox21_110552
    • CCG-38859
    • AKOS040761852
    • Tox21_110552_1
    • FH64731
    • HYDROCOTARNINE HYDROBROMIDE [MI]
    • NCGC00016666-06
    • SMR001233253
    • CS-0148652
    • EN300-191460
    • SR-01000842151
    • SR-01000842151-3
    • Q27293981
    • 1,5-g]isoquinoline, 5,6,7,8-tetrahydro-4-methoxy-6-methyl-, hydrobromide
    • 4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline hydrobromide
    • 4-Methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinoline--hydrogen bromide (1/1)
    • 5985-00-2

  • Applications

    Hydrocotarnine hydrobromide is primarily used as an intermediate in pharmaceutical synthesis and as a salt form to improve solubility and handling in medicinal chemistry. It is commonly evaluated in research and development workflows for related alkaloid compounds, and may serve as a reference material or starting point in analytical development and quality control of pharmaceutical products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 23.88
    methanol 42.73
    isopropanol 12.48
    water 7.43
    ethyl acetate 24.56
    n-propanol 18.86
    acetone 20.82
    n-butanol 17.31
    acetonitrile 19.19
    DMF 88.21
    toluene 4.66
    isobutanol 15.73
    1,4-dioxane 36.51
    methyl acetate 27.12
    THF 29.3
    2-butanone 17.73
    n-pentanol 13.88
    sec-butanol 9.28
    n-hexane 0.16
    ethylene glycol 79.03
    NMP 73.25
    cyclohexane 0.86
    DMSO 98.2
    n-butyl acetate 22.68
    n-octanol 11.18
    chloroform 138.13
    n-propyl acetate 20.99
    acetic acid 104.93
    dichloromethane 122.13
    cyclohexanone 45.4
    propylene glycol 26.58
    isopropyl acetate 15.37
    DMAc 70.46
    2-ethoxyethanol 58.37
    isopentanol 18.09
    n-heptane 0.56
    ethyl formate 63.41
    1,2-dichloroethane 58.75
    n-hexanol 21.01
    2-methoxyethanol 121.24
    isobutyl acetate 18.84
    tetrachloromethane 24.04
    n-pentyl acetate 18.11
    transcutol 68.59
    n-heptanol 15.5
    ethylbenzene 4.58
    MIBK 13.32
    2-propoxyethanol 71.56
    tert-butanol 15.89
    MTBE 4.52
    2-butoxyethanol 48.3
    propionic acid 44.49
    o-xylene 7.7
    formic acid 144.44
    diethyl ether 3.76
    m-xylene 7.19
    p-xylene 7.98
    chlorobenzene 25.8
    dimethyl carbonate 31.93
    n-octane 0.49
    formamide 135.54
    cyclopentanone 46.36
    2-pentanone 12.95
    anisole 14.32
    cyclopentyl methyl ether 12.74
    gamma-butyrolactone 85.64
    1-methoxy-2-propanol 55.66
    pyridine 37.61
    3-pentanone 10.55
    furfural 152.27
    n-dodecane 0.82
    diethylene glycol 132.64
    diisopropyl ether 2.16
    tert-amyl alcohol 11.73
    acetylacetone 33.95
    n-hexadecane 0.95
    acetophenone 29.58
    methyl propionate 25.12
    isopentyl acetate 23.78
    trichloroethylene 147.81
    n-nonanol 11.41
    cyclohexanol 18.28
    benzyl alcohol 34.83
    2-ethylhexanol 13.98
    isooctanol 14.12
    dipropyl ether 5.14
    1,2-dichlorobenzene 41.03
    ethyl lactate 33.49
    propylene carbonate 75.95
    n-methylformamide 81.49
    2-pentanol 6.83
    n-pentane 0.23
    1-propoxy-2-propanol 34.29
    1-methoxy-2-propyl acetate 34.09
    2-(2-methoxypropoxy) propanol 38.09
    mesitylene 5.45
    ε-caprolactone 53.0
    p-cymene 8.71
    epichlorohydrin 90.08
    1,1,1-trichloroethane 45.17
    2-aminoethanol 56.12
    morpholine-4-carbaldehyde 100.51
    sulfolane 99.48
    2,2,4-trimethylpentane 0.52
    2-methyltetrahydrofuran 19.25
    n-hexyl acetate 19.89
    isooctane 0.43
    2-(2-butoxyethoxy)ethanol 46.83
    sec-butyl acetate 12.56
    tert-butyl acetate 15.74
    decalin 1.12
    glycerin 96.15
    diglyme 76.79
    acrylic acid 69.01
    isopropyl myristate 9.58
    n-butyric acid 61.29
    acetyl acetate 33.58
    di(2-ethylhexyl) phthalate 23.23
    ethyl propionate 16.54
    nitromethane 116.33
    1,2-diethoxyethane 14.97
    benzonitrile 43.06
    trioctyl phosphate 16.09
    1-bromopropane 10.12
    gamma-valerolactone 99.26
    n-decanol 9.51
    triethyl phosphate 21.2
    4-methyl-2-pentanol 7.72
    propionitrile 18.49
    vinylene carbonate 98.41
    1,1,2-trichlorotrifluoroethane 169.7
    DMS 29.71
    cumene 5.72
    2-octanol 7.92
    2-hexanone 13.35
    octyl acetate 13.32
    limonene 9.13
    1,2-dimethoxyethane 47.82
    ethyl orthosilicate 17.64
    tributyl phosphate 17.93
    diacetone alcohol 32.14
    N,N-dimethylaniline 14.04
    acrylonitrile 42.22
    aniline 19.81
    1,3-propanediol 74.77
    bromobenzene 23.48
    dibromomethane 52.74
    1,1,2,2-tetrachloroethane 107.28
    2-methyl-cyclohexyl acetate 24.88
    tetrabutyl urea 21.67
    diisobutyl methanol 8.35
    2-phenylethanol 39.49
    styrene 4.96
    dioctyl adipate 19.44
    dimethyl sulfate 58.41
    ethyl butyrate 19.44
    methyl lactate 47.48
    butyl lactate 28.36
    diethyl carbonate 21.34
    propanediol butyl ether 36.92
    triethyl orthoformate 16.88
    p-tert-butyltoluene 7.68
    methyl 4-tert-butylbenzoate 35.77
    morpholine 40.22
    tert-butylamine 6.29
    n-dodecanol 7.76
    dimethoxymethane 45.21
    ethylene carbonate 71.16
    cyrene 60.15
    2-ethoxyethyl acetate 30.34
    2-ethylhexyl acetate 18.86
    1,2,4-trichlorobenzene 53.58
    4-methylpyridine 29.63
    dibutyl ether 5.34
    2,6-dimethyl-4-heptanol 8.35
    DEF 28.48
    dimethyl isosorbide 57.24
    tetrachloroethylene 92.05
    eugenol 47.27
    triacetin 32.22
    span 80 32.72
    1,4-butanediol 39.69
    1,1-dichloroethane 32.3
    2-methyl-1-pentanol 14.85
    methyl formate 90.59
    2-methyl-1-butanol 14.51
    n-decane 0.96
    butyronitrile 18.24
    3,7-dimethyl-1-octanol 11.51
    1-chlorooctane 5.47
    1-chlorotetradecane 3.16
    n-nonane 0.72
    undecane 0.88
    tert-butylcyclohexane 0.95
    cyclooctane 0.45
    cyclopentanol 22.91
    tetrahydropyran 12.67
    tert-amyl methyl ether 4.91
    2,5,8-trioxanonane 60.88
    1-hexene 0.88
    2-isopropoxyethanol 35.96
    2,2,2-trifluoroethanol 98.06
    methyl butyrate 26.89

    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