1-Methyl-2,9-dihydro-7H-pyrido(3,4-b)indol-7-one--hydrogen chloride (1/1)

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  • Identifiers

    CAS number
    40580-83-4

    Molecular formula
    C12H11ClN2O

    SMILES
    CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1.Cl

    Safety labels

  • Odor profile

    Fragrance
    Fruity 45.43%
    Burnt 40.51%
    Roasted 36.12%
    Odorless 29.73%
    Animal 27.22%
    Cooked 26.37%
    Musty 25.63%
    Nutty 25.25%
    Bitter 23.38%
    Meaty 23.23%

     

    Flavor
    Bitter 95.29%
    Odorless 23.54%
    Very strong 21.72%
    Indole 20.92%
    Nitrile 19.73%
    Cereal 19.12%
    Bread crust 19.08%
    Moth ball 19.0%
    Rotten 18.96%
    Naphthelene 18.64%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    7.0 (neutral)

    Molecular weight
    234.68 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    534°C

    Flash point

    • 237.47 ˚C est.

  • Synonyms

    • DTXSID80933529
    • 1-Methyl-2,9-dihydro-7H-pyrido(3,4-b)indol-7-one--hydrogen chloride (1/1)
    • 1-Methyl-2,9-dihydro-7H-pyrido[3,4-b]indol-7-one--hydrogen chloride (1/1)
    • RefChem:1055747
    • DTXCID201362190
    • Harmol hydrochloride
    • 40580-83-4
    • Harmol HCl
    • NSC 640470
    • Harmol (hydrochloride)
    • 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;hydrochloride
    • 7E16Y4FM83
    • NSC640470
    • NSC-640470
    • 1-methyl-9H-pyrido[3,4-b]indol-7-ol hydrochloride
    • EINECS 254-980-1
    • 1-Methyl-9H-pyrido-[3,4-b]indole-7-ol
    • SR-01000761196
    • 1-Methyl-beta-carbolin-7-ol hydrochloride monohydrate
    • 1-Methyl-9H-beta-carbolin-7-ol hydrochloride
    • SCHEMBL647417
    • SPECTRUM1502237
    • UNII-7E16Y4FM83
    • CCRIS 7890
    • orb1682450
    • 9H-Pyrido(3,4-b)indol-7-ol, 1-methyl-, hydrochloride
    • CHEMBL1449575
    • HMS1921N14
    • 40580-83-4 (free water)
    • CCG-38714
    • EBC-65144
    • AKOS040761816
    • FH65039
    • HY-107811A
    • NCGC00094972-01
    • NCGC00094972-02
    • NCGC00094972-03
    • AS-87046
    • BH175460
    • CS-0148640
    • H-1312
    • H55303
    • EN300-18532514
    • SR-01000761196-3
    • 1-Methyl-9H-pyrido[3,4-b]indol-7-ol hydrochloride monohydrate
    • 9H-PYRIDO(3,4-B)INDOL-7-OL, 1-METHYL-, HYDROCHLORIDE (1:1)
    • 40580-83-4

  • Applications

    The compound 1-Methyl-2,9-dihydro-7H-pyrido(3,4-b)indol-7-one--hydrogen chloride (1/1) CAS 40580-83-4 may serve as an intermediate in pharmaceutical synthesis and as a medicinal-chemistry scaffold for designing heterocyclic drugs and exploring structure-activity relationships. It is commonly used as a building block in organic synthesis to access more complex indol-7-one-based structures. In research settings, it supports SAR studies and scaffold-hopping in drug discovery. Because of its indole ketone chromophore, it may be explored for dye and optoelectronic materials applications, and could function as a precursor for coatings or inks under appropriate formulation conditions; all uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.47
    methanol 6.87
    isopropanol 3.45
    water 0.32
    ethyl acetate 4.71
    n-propanol 4.48
    acetone 7.44
    n-butanol 4.33
    acetonitrile 1.89
    DMF 9.46
    toluene 0.71
    isobutanol 4.29
    1,4-dioxane 4.61
    methyl acetate 5.38
    THF 20.5
    2-butanone 10.22
    n-pentanol 5.49
    sec-butanol 4.74
    n-hexane 0.14
    ethylene glycol 5.26
    NMP 44.83
    cyclohexane 0.05
    DMSO 34.96
    n-butyl acetate 11.33
    n-octanol 2.49
    chloroform 2.03
    n-propyl acetate 8.22
    acetic acid 10.86
    dichloromethane 3.8
    cyclohexanone 11.98
    propylene glycol 4.3
    isopropyl acetate 4.53
    DMAc 40.76
    2-ethoxyethanol 23.44
    isopentanol 6.82
    n-heptane 0.2
    ethyl formate 5.09
    1,2-dichloroethane 3.55
    n-hexanol 7.4
    2-methoxyethanol 23.55
    isobutyl acetate 5.52
    tetrachloromethane 1.09
    n-pentyl acetate 8.38
    transcutol 59.19
    n-heptanol 5.0
    ethylbenzene 1.47
    MIBK 6.72
    2-propoxyethanol 27.22
    tert-butanol 5.58
    MTBE 2.61
    2-butoxyethanol 18.6
    propionic acid 7.57
    o-xylene 1.48
    formic acid 14.13
    diethyl ether 1.49
    m-xylene 1.24
    p-xylene 2.22
    chlorobenzene 1.65
    dimethyl carbonate 4.8
    n-octane 0.09
    formamide 20.86
    cyclopentanone 22.19
    2-pentanone 6.88
    anisole 6.15
    cyclopentyl methyl ether 5.6
    gamma-butyrolactone 29.25
    1-methoxy-2-propanol 16.92
    pyridine 5.22
    3-pentanone 5.05
    furfural 31.13
    n-dodecane 0.08
    diethylene glycol 32.96
    diisopropyl ether 1.12
    tert-amyl alcohol 7.19
    acetylacetone 10.97
    n-hexadecane 0.09
    acetophenone 11.92
    methyl propionate 5.86
    isopentyl acetate 12.71
    trichloroethylene 7.39
    n-nonanol 2.83
    cyclohexanol 3.21
    benzyl alcohol 8.55
    2-ethylhexanol 5.7
    isooctanol 4.74
    dipropyl ether 3.19
    1,2-dichlorobenzene 3.11
    ethyl lactate 10.64
    propylene carbonate 15.21
    n-methylformamide 8.6
    2-pentanol 3.11
    n-pentane 0.07
    1-propoxy-2-propanol 18.19
    1-methoxy-2-propyl acetate 16.86
    2-(2-methoxypropoxy) propanol 22.42
    mesitylene 1.07
    ε-caprolactone 15.82
    p-cymene 2.73
    epichlorohydrin 26.55
    1,1,1-trichloroethane 2.43
    2-aminoethanol 7.87
    morpholine-4-carbaldehyde 32.29
    sulfolane 45.8
    2,2,4-trimethylpentane 0.2
    2-methyltetrahydrofuran 11.38
    n-hexyl acetate 8.19
    isooctane 0.13
    2-(2-butoxyethoxy)ethanol 23.78
    sec-butyl acetate 5.94
    tert-butyl acetate 6.58
    decalin 0.25
    glycerin 13.59
    diglyme 41.07
    acrylic acid 8.42
    isopropyl myristate 3.37
    n-butyric acid 8.03
    acetyl acetate 3.88
    di(2-ethylhexyl) phthalate 7.74
    ethyl propionate 7.05
    nitromethane 15.36
    1,2-diethoxyethane 9.17
    benzonitrile 5.4
    trioctyl phosphate 4.99
    1-bromopropane 1.33
    gamma-valerolactone 31.1
    n-decanol 2.16
    triethyl phosphate 8.6
    4-methyl-2-pentanol 3.48
    propionitrile 2.31
    vinylene carbonate 10.2
    1,1,2-trichlorotrifluoroethane 25.12
    DMS 10.48
    cumene 2.07
    2-octanol 2.78
    2-hexanone 10.08
    octyl acetate 4.88
    limonene 2.87
    1,2-dimethoxyethane 25.52
    ethyl orthosilicate 7.39
    tributyl phosphate 6.04
    diacetone alcohol 15.18
    N,N-dimethylaniline 6.17
    acrylonitrile 3.77
    aniline 2.86
    1,3-propanediol 10.49
    bromobenzene 1.3
    dibromomethane 1.74
    1,1,2,2-tetrachloroethane 5.95
    2-methyl-cyclohexyl acetate 10.78
    tetrabutyl urea 8.9
    diisobutyl methanol 3.39
    2-phenylethanol 11.49
    styrene 1.13
    dioctyl adipate 6.79
    dimethyl sulfate 15.6
    ethyl butyrate 8.78
    methyl lactate 10.57
    butyl lactate 13.46
    diethyl carbonate 7.66
    propanediol butyl ether 16.18
    triethyl orthoformate 7.52
    p-tert-butyltoluene 2.18
    methyl 4-tert-butylbenzoate 14.2
    morpholine 7.03
    tert-butylamine 2.14
    n-dodecanol 1.56
    dimethoxymethane 9.13
    ethylene carbonate 7.58
    cyrene 25.23
    2-ethoxyethyl acetate 15.12
    2-ethylhexyl acetate 10.13
    1,2,4-trichlorobenzene 4.9
    4-methylpyridine 5.05
    dibutyl ether 2.0
    2,6-dimethyl-4-heptanol 3.39
    DEF 8.37
    dimethyl isosorbide 34.63
    tetrachloroethylene 5.65
    eugenol 18.91
    triacetin 12.2
    span 80 13.12
    1,4-butanediol 6.95
    1,1-dichloroethane 1.5
    2-methyl-1-pentanol 8.16
    methyl formate 6.82
    2-methyl-1-butanol 6.58
    n-decane 0.12
    butyronitrile 2.48
    3,7-dimethyl-1-octanol 3.57
    1-chlorooctane 0.8
    1-chlorotetradecane 0.41
    n-nonane 0.09
    undecane 0.09
    tert-butylcyclohexane 0.3
    cyclooctane 0.04
    cyclopentanol 5.59
    tetrahydropyran 2.63
    tert-amyl methyl ether 3.65
    2,5,8-trioxanonane 29.15
    1-hexene 0.68
    2-isopropoxyethanol 16.98
    2,2,2-trifluoroethanol 10.52
    methyl butyrate 10.21

    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