9H-Pyrido(3,4-b)indole, 1-methyl-, hydrochloride (1:1)

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  • Identifiers

    CAS number
    21655-84-5

    Molecular formula
    C12H11ClN2

    SMILES
    CC1=NC=CC2=C1NC3=CC=CC=C23.Cl

    Safety labels

  • Odor profile

    Fragrance
    Fruity 57.15%
    Floral 44.4%
    Animal 42.01%
    Burnt 39.9%
    Roasted 37.23%
    Musty 30.96%
    Grape 30.8%
    Neroli 29.78%
    Fatty 27.39%
    Earthy 27.02%

     

    Flavor
    Bitter 84.89%
    Very strong 25.09%
    Indole 24.46%
    Animal 23.6%
    Fecal 22.42%
    Cereal 22.04%
    Moth ball 21.69%
    Naphthelene 21.21%
    Bread crust 20.62%
    Nitrile 20.58%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    6.2 (neutral)

    Molecular weight
    218.68 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    394°C

    Flash point

    • 193.07 ˚C est.

  • Synonyms

    • Harman hydrochloride
    • 21655-84-5
    • TC01Z184R9
    • DTXSID20176039
    • RefChem:914806
    • DTXCID2098530
    • 9H-Pyrido(3,4-b)indole, 1-methyl-, hydrochloride (1:1)
    • 244-507-7
    • Harmane hydrochloride
    • 1-methyl-9H-pyrido[3,4-b]indole hydrochloride
    • 1-Methyl-9H-pyrido(3,4-b)indole hydrochloride
    • 1-methyl-9H-pyrido[3,4-b]indole;hydrochloride
    • CCRIS 7888
    • Prestwick_253
    • EINECS 244-507-7
    • Harmane (hydrochloride)
    • ARIBINE HYDROCHLORIDE
    • LOTURINE HYDROCHLORIDE
    • UNII-TC01Z184R9
    • CHEMBL510348
    • orb1304477
    • PASSIFLORIN HYDROCHLORIDE
    • SCHEMBL3764237
    • 9H-Pyrido(3,4-b)indole, 1-methyl-, monohydrochloride
    • HARMAN HYDROCHLORIDE [MI]
    • COVNOIRYDKHLJD-UHFFFAOYSA-N
    • HMS1569L22
    • AKOS016034226
    • HY-101392A
    • TS-08711
    • 3-METHYL-4-CARBOLINE HYDROCHLORIDE
    • DB-045658
    • NS00084588
    • SR-01000075915-3
    • SR-01000075915-9
    • Q27289883
    • 1-Methyl-9H-pyrido[3,4-b]indole--hydrogen chloride (1/1)
    • 21655-84-5

  • Applications

    9H-Pyrido(3,4-b)indole, 1-methyl-, hydrochloride (1:1) (CAS 21655-84-5) is primarily used as an organic synthesis building block and intermediate in medicinal chemistry, providing a heterocyclic scaffold for developing drug-like compounds; the hydrochloride salt enhances aqueous solubility, aiding handling and screening in pharmaceutical research. It is also explored as a precursor to further heterocyclic derivatives in organic synthesis, and may find applications in color chemistry as a starting material for dyes or pigments; in materials science and polymers, it can serve as a functional building block for heterocyclic units in organic electronics or specialty polymers; use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 34.0
    methanol 32.36
    isopropanol 25.9
    water 0.4
    ethyl acetate 70.9
    n-propanol 34.04
    acetone 119.33
    n-butanol 32.35
    acetonitrile 32.93
    DMF 231.31
    toluene 37.11
    isobutanol 28.52
    1,4-dioxane 91.6
    methyl acetate 72.76
    THF 167.66
    2-butanone 84.57
    n-pentanol 34.44
    sec-butanol 25.23
    n-hexane 5.53
    ethylene glycol 11.84
    NMP 124.46
    cyclohexane 6.4
    DMSO 153.61
    n-butyl acetate 70.6
    n-octanol 31.63
    chloroform 135.04
    n-propyl acetate 62.4
    acetic acid 36.77
    dichloromethane 195.43
    cyclohexanone 105.42
    propylene glycol 10.35
    isopropyl acetate 47.51
    DMAc 153.04
    2-ethoxyethanol 56.25
    isopentanol 32.03
    n-heptane 10.75
    ethyl formate 66.48
    1,2-dichloroethane 110.31
    n-hexanol 47.65
    2-methoxyethanol 64.48
    isobutyl acetate 50.25
    tetrachloromethane 26.81
    n-pentyl acetate 59.16
    transcutol 99.57
    n-heptanol 37.66
    ethylbenzene 31.06
    MIBK 48.21
    2-propoxyethanol 71.64
    tert-butanol 31.15
    MTBE 30.9
    2-butoxyethanol 56.23
    propionic acid 33.3
    o-xylene 29.69
    formic acid 12.13
    diethyl ether 46.26
    m-xylene 30.85
    p-xylene 42.12
    chlorobenzene 53.35
    dimethyl carbonate 52.36
    n-octane 6.66
    formamide 27.74
    cyclopentanone 150.02
    2-pentanone 74.42
    anisole 47.51
    cyclopentyl methyl ether 66.53
    gamma-butyrolactone 155.27
    1-methoxy-2-propanol 48.74
    pyridine 95.84
    3-pentanone 66.11
    furfural 117.1
    n-dodecane 5.88
    diethylene glycol 51.52
    diisopropyl ether 17.48
    tert-amyl alcohol 26.53
    acetylacetone 93.0
    n-hexadecane 6.61
    acetophenone 61.86
    methyl propionate 70.62
    isopentyl acetate 61.83
    trichloroethylene 164.95
    n-nonanol 30.87
    cyclohexanol 29.37
    benzyl alcohol 45.04
    2-ethylhexanol 37.92
    isooctanol 32.06
    dipropyl ether 46.67
    1,2-dichlorobenzene 51.97
    ethyl lactate 31.75
    propylene carbonate 82.95
    n-methylformamide 68.7
    2-pentanol 22.35
    n-pentane 5.24
    1-propoxy-2-propanol 48.85
    1-methoxy-2-propyl acetate 63.66
    2-(2-methoxypropoxy) propanol 47.21
    mesitylene 20.16
    ε-caprolactone 83.68
    p-cymene 28.65
    epichlorohydrin 135.2
    1,1,1-trichloroethane 69.23
    2-aminoethanol 18.85
    morpholine-4-carbaldehyde 119.29
    sulfolane 139.69
    2,2,4-trimethylpentane 3.66
    2-methyltetrahydrofuran 84.23
    n-hexyl acetate 60.8
    isooctane 3.38
    2-(2-butoxyethoxy)ethanol 62.5
    sec-butyl acetate 40.6
    tert-butyl acetate 43.21
    decalin 7.02
    glycerin 17.75
    diglyme 116.36
    acrylic acid 31.91
    isopropyl myristate 30.24
    n-butyric acid 49.84
    acetyl acetate 48.04
    di(2-ethylhexyl) phthalate 32.25
    ethyl propionate 54.68
    nitromethane 84.19
    1,2-diethoxyethane 68.6
    benzonitrile 53.65
    trioctyl phosphate 26.84
    1-bromopropane 57.28
    gamma-valerolactone 138.91
    n-decanol 26.35
    triethyl phosphate 32.37
    4-methyl-2-pentanol 19.12
    propionitrile 42.91
    vinylene carbonate 88.92
    1,1,2-trichlorotrifluoroethane 61.93
    DMS 58.61
    cumene 26.25
    2-octanol 28.37
    2-hexanone 63.72
    octyl acetate 38.47
    limonene 32.01
    1,2-dimethoxyethane 122.4
    ethyl orthosilicate 31.18
    tributyl phosphate 29.76
    diacetone alcohol 45.71
    N,N-dimethylaniline 45.06
    acrylonitrile 53.3
    aniline 38.27
    1,3-propanediol 27.2
    bromobenzene 57.74
    dibromomethane 111.99
    1,1,2,2-tetrachloroethane 101.75
    2-methyl-cyclohexyl acetate 46.43
    tetrabutyl urea 44.23
    diisobutyl methanol 23.96
    2-phenylethanol 53.31
    styrene 32.79
    dioctyl adipate 38.79
    dimethyl sulfate 71.93
    ethyl butyrate 58.85
    methyl lactate 29.69
    butyl lactate 40.44
    diethyl carbonate 44.35
    propanediol butyl ether 34.93
    triethyl orthoformate 41.06
    p-tert-butyltoluene 24.78
    methyl 4-tert-butylbenzoate 50.78
    morpholine 74.07
    tert-butylamine 21.73
    n-dodecanol 22.55
    dimethoxymethane 127.66
    ethylene carbonate 72.67
    cyrene 54.05
    2-ethoxyethyl acetate 73.24
    2-ethylhexyl acetate 51.98
    1,2,4-trichlorobenzene 55.04
    4-methylpyridine 80.74
    dibutyl ether 40.49
    2,6-dimethyl-4-heptanol 23.96
    DEF 81.34
    dimethyl isosorbide 83.61
    tetrachloroethylene 82.99
    eugenol 54.45
    triacetin 53.52
    span 80 39.51
    1,4-butanediol 20.17
    1,1-dichloroethane 75.41
    2-methyl-1-pentanol 35.57
    methyl formate 72.77
    2-methyl-1-butanol 29.56
    n-decane 8.3
    butyronitrile 43.32
    3,7-dimethyl-1-octanol 27.14
    1-chlorooctane 27.22
    1-chlorotetradecane 13.93
    n-nonane 7.54
    undecane 6.93
    tert-butylcyclohexane 6.81
    cyclooctane 3.46
    cyclopentanol 38.35
    tetrahydropyran 69.04
    tert-amyl methyl ether 28.28
    2,5,8-trioxanonane 83.02
    1-hexene 21.61
    2-isopropoxyethanol 48.17
    2,2,2-trifluoroethanol 24.08
    methyl butyrate 75.19

    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