6,7,8,9-Tetrahydro-11-(4-hydroxyphenyl)-3-methyl-1H-pyridazino(1,2-a)indazol-1-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    120993-86-4

    Molecular formula
    C18H18N2O2

    SMILES
    CC1=CC(=O)C2=C(N3CCCCN3C2=C1)C4=CC=C(C=C4)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 41.13%
    Phenolic 34.12%
    Animal 31.35%
    Burnt 27.76%
    Fruity 24.4%
    Bitter 24.13%
    Sweet 22.74%
    Roasted 19.45%
    Musty 19.39%
    Vanilla 19.33%

     

    Flavor
    Bitter 94.35%
    Very strong 21.15%
    Odorless 20.75%
    Indole 20.65%
    Cedarleaf 19.9%
    Nitrile 19.46%
    Cereal 19.45%
    Sweet-like 19.08%
    Lovage 19.0%
    Rotten 18.66%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    7.21 (neutral)

    Molecular weight
    294.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    462°C

    Flash point

    • 247.62 ˚C est.

  • Synonyms

    • DTXSID201131765
    • 120993-86-4
    • 6,7,8,9-Tetrahydro-11-(4-hydroxyphenyl)-3-methyl-1H-pyridazino(1,2-a)indazol-1-one
    • 6,7,8,9-Tetrahydro-11-(4-hydroxyphenyl)-3-methyl-1H-pyridazino[1,2-a]indazol-1-one
    • RefChem:1073575
    • DTXCID301563244
    • Nigellidine
    • 11-(4-Hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-1H-pyridazino[1,2-a]indazol-1-one
    • SCHEMBL29440480
    • CHEBI:168453
    • 11-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-1-one
    • 6,7,8,9-Tetrahydro-1-hydroxy-11-(4-hydroxyphenyl)-3-methylpyridazino[1,2-a]indazol-5-ium inner salt, 9CI
    • 120993-86-4

  • Applications

    For 6,7,8,9-Tetrahydro-11-(4-hydroxyphenyl)-3-methyl-1H-pyridazino(1,2-a)indazol-1-one, CAS number: 120993-86-4, this compound is primarily regarded as a synthetic intermediate and building block for pharmaceutical research, enabling the construction of complex heterocyclic scaffolds and small-molecule libraries for SAR studies; it is commonly used in organic synthesis and medicinal chemistry to generate targeted derivatives and screen their activities; it may also be evaluated for applications in agricultural research as a scaffold for potential agrochemical derivatives; in addition, it can serve as a reference sample or building block in chemical libraries and related exploratory synthesis efforts.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 37.41
    methanol 43.58
    isopropanol 28.69
    water 0.04
    ethyl acetate 45.51
    n-propanol 40.24
    acetone 135.63
    n-butanol 38.95
    acetonitrile 38.68
    DMF 251.38
    toluene 28.31
    isobutanol 31.32
    1,4-dioxane 156.82
    methyl acetate 70.94
    THF 238.53
    2-butanone 106.65
    n-pentanol 38.7
    sec-butanol 22.4
    n-hexane 0.34
    ethylene glycol 24.35
    NMP 146.26
    cyclohexane 1.54
    DMSO 243.82
    n-butyl acetate 53.66
    n-octanol 22.48
    chloroform 208.6
    n-propyl acetate 57.9
    acetic acid 65.36
    dichloromethane 188.38
    cyclohexanone 170.35
    propylene glycol 24.94
    isopropyl acetate 36.26
    DMAc 215.87
    2-ethoxyethanol 86.4
    isopentanol 37.77
    n-heptane 0.57
    ethyl formate 71.97
    1,2-dichloroethane 126.79
    n-hexanol 35.93
    2-methoxyethanol 145.59
    isobutyl acetate 57.64
    tetrachloromethane 11.96
    n-pentyl acetate 53.07
    transcutol 136.13
    n-heptanol 26.11
    ethylbenzene 16.8
    MIBK 44.6
    2-propoxyethanol 102.74
    tert-butanol 29.91
    MTBE 15.83
    2-butoxyethanol 65.29
    propionic acid 50.65
    o-xylene 15.1
    formic acid 30.92
    diethyl ether 16.82
    m-xylene 17.96
    p-xylene 27.3
    chlorobenzene 62.91
    dimethyl carbonate 52.22
    n-octane 0.73
    formamide 58.12
    cyclopentanone 239.92
    2-pentanone 64.67
    anisole 43.11
    cyclopentyl methyl ether 47.0
    gamma-butyrolactone 225.3
    1-methoxy-2-propanol 90.76
    pyridine 151.53
    3-pentanone 48.43
    furfural 196.9
    n-dodecane 1.55
    diethylene glycol 116.02
    diisopropyl ether 5.82
    tert-amyl alcohol 20.93
    acetylacetone 95.01
    n-hexadecane 1.88
    acetophenone 64.55
    methyl propionate 53.84
    isopentyl acetate 56.14
    trichloroethylene 268.19
    n-nonanol 23.06
    cyclohexanol 38.43
    benzyl alcohol 69.43
    2-ethylhexanol 25.4
    isooctanol 23.72
    dipropyl ether 14.62
    1,2-dichlorobenzene 54.45
    ethyl lactate 44.52
    propylene carbonate 118.07
    n-methylformamide 96.21
    2-pentanol 17.1
    n-pentane 0.29
    1-propoxy-2-propanol 58.52
    1-methoxy-2-propyl acetate 64.22
    2-(2-methoxypropoxy) propanol 60.93
    mesitylene 10.13
    ε-caprolactone 113.41
    p-cymene 14.01
    epichlorohydrin 271.4
    1,1,1-trichloroethane 66.94
    2-aminoethanol 37.96
    morpholine-4-carbaldehyde 170.99
    sulfolane 216.18
    2,2,4-trimethylpentane 0.62
    2-methyltetrahydrofuran 86.02
    n-hexyl acetate 54.77
    isooctane 0.6
    2-(2-butoxyethoxy)ethanol 81.91
    sec-butyl acetate 37.35
    tert-butyl acetate 36.43
    decalin 1.73
    glycerin 55.22
    diglyme 120.75
    acrylic acid 64.14
    isopropyl myristate 25.48
    n-butyric acid 66.54
    acetyl acetate 43.03
    di(2-ethylhexyl) phthalate 37.56
    ethyl propionate 39.83
    nitromethane 128.93
    1,2-diethoxyethane 52.6
    benzonitrile 80.38
    trioctyl phosphate 25.69
    1-bromopropane 32.16
    gamma-valerolactone 256.75
    n-decanol 18.89
    triethyl phosphate 29.37
    4-methyl-2-pentanol 16.4
    propionitrile 45.54
    vinylene carbonate 116.43
    1,1,2-trichlorotrifluoroethane 167.55
    DMS 65.06
    cumene 13.57
    2-octanol 18.13
    2-hexanone 65.9
    octyl acetate 34.57
    limonene 15.28
    1,2-dimethoxyethane 132.58
    ethyl orthosilicate 26.11
    tributyl phosphate 29.22
    diacetone alcohol 57.87
    N,N-dimethylaniline 28.13
    acrylonitrile 74.07
    aniline 48.13
    1,3-propanediol 63.33
    bromobenzene 58.09
    dibromomethane 89.15
    1,1,2,2-tetrachloroethane 173.24
    2-methyl-cyclohexyl acetate 44.86
    tetrabutyl urea 40.7
    diisobutyl methanol 13.86
    2-phenylethanol 64.6
    styrene 21.61
    dioctyl adipate 39.44
    dimethyl sulfate 83.33
    ethyl butyrate 38.49
    methyl lactate 55.48
    butyl lactate 46.65
    diethyl carbonate 33.88
    propanediol butyl ether 57.11
    triethyl orthoformate 32.67
    p-tert-butyltoluene 11.62
    methyl 4-tert-butylbenzoate 51.08
    morpholine 145.59
    tert-butylamine 10.96
    n-dodecanol 15.55
    dimethoxymethane 119.29
    ethylene carbonate 97.0
    cyrene 85.58
    2-ethoxyethyl acetate 75.98
    2-ethylhexyl acetate 44.98
    1,2,4-trichlorobenzene 70.07
    4-methylpyridine 107.16
    dibutyl ether 20.02
    2,6-dimethyl-4-heptanol 13.86
    DEF 63.86
    dimethyl isosorbide 89.44
    tetrachloroethylene 105.9
    eugenol 65.24
    triacetin 59.54
    span 80 49.52
    1,4-butanediol 34.35
    1,1-dichloroethane 79.18
    2-methyl-1-pentanol 39.0
    methyl formate 102.88
    2-methyl-1-butanol 32.34
    n-decane 1.9
    butyronitrile 48.52
    3,7-dimethyl-1-octanol 22.69
    1-chlorooctane 13.1
    1-chlorotetradecane 7.34
    n-nonane 1.33
    undecane 1.69
    tert-butylcyclohexane 1.43
    cyclooctane 0.48
    cyclopentanol 53.26
    tetrahydropyran 89.28
    tert-amyl methyl ether 13.51
    2,5,8-trioxanonane 95.59
    1-hexene 3.98
    2-isopropoxyethanol 64.09
    2,2,2-trifluoroethanol 39.14
    methyl butyrate 62.82

    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