9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(2-furyl)-

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  • Identifiers

    CAS number
    76135-36-9

    Molecular formula
    C16H10N2O3

    SMILES
    C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C4=CC=CO4)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 49.25%
    Odorless 37.7%
    Grape 33.55%
    Burnt 32.15%
    Cooked 29.03%
    Neroli 26.38%
    Floral 25.8%
    Roasted 25.22%
    Fatty 23.62%
    Animal 23.2%

     

    Flavor
    Bitter 88.37%
    Odorless 37.32%
    Very strong 21.45%
    Indole 21.22%
    Bread crust 20.97%
    Nitrile 20.7%
    Mild 20.61%
    Moth ball 20.24%
    Cereal 20.17%
    Taco 20.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    5.75 (weak acid)

    Molecular weight
    278.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    688°C

    Flash point

    • 281.16 ˚C est.

  • Synonyms

    • Dehydroxymethylflazine
    • 9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(2-furyl)-
    • 1-(2-Furyl)pyrido(3,4-b)indole-3-carboxylic acid
    • 1-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
    • 76135-36-9
    • BRN 5581827
    • SCHEMBL26943271
    • DTXSID90226994
    • CHEBI:190030
    • 1-(2-Furyl)-9H-Pyrido(3,4-b)indole-3-carboxylic acid
    • 1-(2-Furanyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
    • 1-(uran-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
    • 76135-36-9

  • Applications

    9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(2-furyl)- (CAS 76135-36-9) is primarily used as an intermediate and building block in pharmaceutical and medicinal chemistry, enabling the preparation of heterocyclic drug-like compounds and library entries for screening. It is commonly employed as a synthetic building block in drug discovery workflows to generate bioactive heterocycles and diverse libraries. In addition, it is evaluated in agrochemical research as a starting point for bioactive agricultural chemicals. The fused indole core and furyl substituent also offer potential for materials science applications, including fluorescent probes, sensors, or optoelectronic/dye materials, and can serve as a precursor for specialty polymers or coatings, subject to formulation constraints and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.01
    methanol 3.18
    isopropanol 0.97
    water 0.04
    ethyl acetate 1.6
    n-propanol 1.74
    acetone 0.65
    n-butanol 1.73
    acetonitrile 0.2
    DMF 29.8
    toluene 0.39
    isobutanol 1.14
    1,4-dioxane 1.78
    methyl acetate 1.62
    THF 9.43
    2-butanone 2.54
    n-pentanol 1.16
    sec-butanol 1.68
    n-hexane 0.01
    ethylene glycol 6.06
    NMP 45.0
    cyclohexane 0.01
    DMSO 21.6
    n-butyl acetate 1.85
    n-octanol 0.7
    chloroform 0.06
    n-propyl acetate 1.37
    acetic acid 2.64
    dichloromethane 0.17
    cyclohexanone 4.3
    propylene glycol 6.17
    isopropyl acetate 1.64
    DMAc 66.26
    2-ethoxyethanol 12.22
    isopentanol 1.92
    n-heptane 0.03
    ethyl formate 1.24
    1,2-dichloroethane 0.32
    n-hexanol 1.23
    2-methoxyethanol 31.95
    isobutyl acetate 0.79
    tetrachloromethane 0.03
    n-pentyl acetate 2.22
    transcutol 41.74
    n-heptanol 1.49
    ethylbenzene 0.26
    MIBK 1.73
    2-propoxyethanol 14.05
    tert-butanol 1.04
    MTBE 0.61
    2-butoxyethanol 9.82
    propionic acid 3.67
    o-xylene 0.46
    formic acid 8.63
    diethyl ether 0.5
    m-xylene 0.41
    p-xylene 0.3
    chlorobenzene 0.24
    dimethyl carbonate 4.04
    n-octane 0.02
    formamide 15.98
    cyclopentanone 7.41
    2-pentanone 1.99
    anisole 1.45
    cyclopentyl methyl ether 2.62
    gamma-butyrolactone 10.4
    1-methoxy-2-propanol 21.81
    pyridine 3.78
    3-pentanone 1.65
    furfural 13.19
    n-dodecane 0.03
    diethylene glycol 18.93
    diisopropyl ether 0.26
    tert-amyl alcohol 2.0
    acetylacetone 3.81
    n-hexadecane 0.03
    acetophenone 3.41
    methyl propionate 3.81
    isopentyl acetate 2.31
    trichloroethylene 0.64
    n-nonanol 0.92
    cyclohexanol 1.49
    benzyl alcohol 3.29
    2-ethylhexanol 1.08
    isooctanol 1.43
    dipropyl ether 0.92
    1,2-dichlorobenzene 0.44
    ethyl lactate 4.93
    propylene carbonate 4.63
    n-methylformamide 9.09
    2-pentanol 1.09
    n-pentane 0.01
    1-propoxy-2-propanol 8.62
    1-methoxy-2-propyl acetate 7.13
    2-(2-methoxypropoxy) propanol 12.25
    mesitylene 0.28
    ε-caprolactone 6.59
    p-cymene 0.57
    epichlorohydrin 8.24
    1,1,1-trichloroethane 0.07
    2-aminoethanol 7.94
    morpholine-4-carbaldehyde 29.14
    sulfolane 24.7
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 3.42
    n-hexyl acetate 2.05
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 14.82
    sec-butyl acetate 1.35
    tert-butyl acetate 2.11
    decalin 0.03
    glycerin 24.88
    diglyme 23.97
    acrylic acid 6.02
    isopropyl myristate 1.06
    n-butyric acid 3.3
    acetyl acetate 0.96
    di(2-ethylhexyl) phthalate 2.73
    ethyl propionate 1.9
    nitromethane 4.43
    1,2-diethoxyethane 3.48
    benzonitrile 1.22
    trioctyl phosphate 1.63
    1-bromopropane 0.13
    gamma-valerolactone 20.04
    n-decanol 0.76
    triethyl phosphate 2.53
    4-methyl-2-pentanol 0.91
    propionitrile 0.56
    vinylene carbonate 3.71
    1,1,2-trichlorotrifluoroethane 15.97
    DMS 4.49
    cumene 0.26
    2-octanol 0.79
    2-hexanone 1.43
    octyl acetate 1.6
    limonene 0.67
    1,2-dimethoxyethane 9.63
    ethyl orthosilicate 2.28
    tributyl phosphate 1.7
    diacetone alcohol 8.05
    N,N-dimethylaniline 1.71
    acrylonitrile 1.4
    aniline 2.19
    1,3-propanediol 9.89
    bromobenzene 0.16
    dibromomethane 0.06
    1,1,2,2-tetrachloroethane 0.7
    2-methyl-cyclohexyl acetate 2.48
    tetrabutyl urea 3.32
    diisobutyl methanol 0.75
    2-phenylethanol 3.44
    styrene 0.28
    dioctyl adipate 2.56
    dimethyl sulfate 11.01
    ethyl butyrate 2.12
    methyl lactate 12.87
    butyl lactate 5.58
    diethyl carbonate 1.84
    propanediol butyl ether 9.68
    triethyl orthoformate 2.65
    p-tert-butyltoluene 0.52
    methyl 4-tert-butylbenzoate 6.25
    morpholine 5.4
    tert-butylamine 0.35
    n-dodecanol 0.58
    dimethoxymethane 12.57
    ethylene carbonate 2.37
    cyrene 14.86
    2-ethoxyethyl acetate 5.91
    2-ethylhexyl acetate 1.76
    1,2,4-trichlorobenzene 0.88
    4-methylpyridine 2.44
    dibutyl ether 0.57
    2,6-dimethyl-4-heptanol 0.75
    DEF 7.82
    dimethyl isosorbide 15.22
    tetrachloroethylene 0.63
    eugenol 8.89
    triacetin 6.0
    span 80 7.84
    1,4-butanediol 3.39
    1,1-dichloroethane 0.06
    2-methyl-1-pentanol 1.65
    methyl formate 4.22
    2-methyl-1-butanol 2.12
    n-decane 0.03
    butyronitrile 0.46
    3,7-dimethyl-1-octanol 1.0
    1-chlorooctane 0.15
    1-chlorotetradecane 0.1
    n-nonane 0.02
    undecane 0.03
    tert-butylcyclohexane 0.02
    cyclooctane 0.01
    cyclopentanol 2.21
    tetrahydropyran 1.05
    tert-amyl methyl ether 1.28
    2,5,8-trioxanonane 18.25
    1-hexene 0.06
    2-isopropoxyethanol 6.61
    2,2,2-trifluoroethanol 2.14
    methyl butyrate 2.35

    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