Isoquinoline, 1,2,3,4-tetrahydro-5,6,7-trimethoxy-1-((4-methoxyphenyl)methyl)-

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  • Identifiers

    CAS number
    78478-27-0

    Molecular formula
    C20H25NO4

    SMILES
    COC1=CC=C(C=C1)CC2C3=CC(=C(C(=C3CCN2)OC)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Spicy 42.31%
    Vanilla 42.08%
    Sweet 38.08%
    Floral 34.42%
    Phenolic 32.08%
    Powdery 27.38%
    Smoky 27.14%
    Animal 27.13%
    Balsamic 26.82%
    Aromatic 21.61%

     

    Flavor
    Bitter 79.58%
    Bland 22.12%
    Parsley 22.1%
    Cedarleaf 21.33%
    Sweet-like 20.72%
    Eugenol 20.49%
    Carrot 20.02%
    Lovage 19.81%
    Naphthalic 19.74%
    Green pepper 19.67%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    6.88 (neutral)

    Molecular weight
    343.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    613°C

    Flash point

    • 166.84 ˚C est.

  • Synonyms

    • 78478-27-0
    • Isoquinoline, 1,2,3,4-tetrahydro-5,6,7-trimethoxy-1-((4-methoxyphenyl)methyl)-
    • RefChem:1087737
    • Anomurine
    • 5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
    • CHEMBL74793
    • SCHEMBL9186941
    • SCHEMBL29709418
    • DTXSID30999791
    • CHEBI:174630
    • 1,2,3,4-Tetrahydro-5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline, 9CI
    • 78478-27-0

  • Applications

    Isoquinoline, 1,2,3,4-tetrahydro-5,6,7-trimethoxy-1-((4-methoxyphenyl)methyl)- (CAS 78478-27-0) is primarily used as a pharmaceutical synthesis intermediate and as a versatile scaffold in medicinal chemistry for lead discovery and structure-activity studies, particularly in CNS-related drug exploration. In industry, it functions as a building block to access more complex isoquinoline-type alkaloid scaffolds and other heterocycles through core functionalization and side-chain diversification. It is commonly evaluated for libraries in drug discovery programs and may support late-stage derivatization to access substituted isoquinoline frameworks. Thus, its applications span pharmaceutical synthesis, medicinal chemistry research, and library construction for heterocyclic drug candidates, subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.94
    methanol 15.38
    isopropanol 7.49
    water 0.15
    ethyl acetate 36.17
    n-propanol 13.53
    acetone 32.35
    n-butanol 11.41
    acetonitrile 21.22
    DMF 43.07
    toluene 10.57
    isobutanol 9.35
    1,4-dioxane 66.36
    methyl acetate 31.66
    THF 67.87
    2-butanone 28.6
    n-pentanol 13.3
    sec-butanol 7.52
    n-hexane 0.55
    ethylene glycol 9.7
    NMP 42.75
    cyclohexane 2.48
    DMSO 93.89
    n-butyl acetate 19.2
    n-octanol 8.98
    chloroform 144.8
    n-propyl acetate 25.57
    acetic acid 46.47
    dichloromethane 169.6
    cyclohexanone 58.05
    propylene glycol 4.61
    isopropyl acetate 19.92
    DMAc 56.54
    2-ethoxyethanol 53.21
    isopentanol 10.93
    n-heptane 1.34
    ethyl formate 37.53
    1,2-dichloroethane 97.46
    n-hexanol 12.5
    2-methoxyethanol 51.99
    isobutyl acetate 16.38
    tetrachloromethane 20.96
    n-pentyl acetate 20.41
    transcutol 56.51
    n-heptanol 10.96
    ethylbenzene 7.05
    MIBK 16.48
    2-propoxyethanol 41.22
    tert-butanol 9.51
    MTBE 7.38
    2-butoxyethanol 31.25
    propionic acid 22.04
    o-xylene 9.32
    formic acid 25.36
    diethyl ether 12.34
    m-xylene 7.97
    p-xylene 9.64
    chlorobenzene 30.5
    dimethyl carbonate 22.73
    n-octane 1.15
    formamide 41.45
    cyclopentanone 63.14
    2-pentanone 24.27
    anisole 16.9
    cyclopentyl methyl ether 21.0
    gamma-butyrolactone 82.75
    1-methoxy-2-propanol 26.92
    pyridine 54.97
    3-pentanone 21.25
    furfural 93.14
    n-dodecane 1.17
    diethylene glycol 45.49
    diisopropyl ether 4.21
    tert-amyl alcohol 8.05
    acetylacetone 44.3
    n-hexadecane 1.37
    acetophenone 28.6
    methyl propionate 29.16
    isopentyl acetate 19.61
    trichloroethylene 178.31
    n-nonanol 10.21
    cyclohexanol 14.4
    benzyl alcohol 22.9
    2-ethylhexanol 10.25
    isooctanol 10.14
    dipropyl ether 9.58
    1,2-dichlorobenzene 36.91
    ethyl lactate 16.61
    propylene carbonate 44.06
    n-methylformamide 33.31
    2-pentanol 6.16
    n-pentane 0.61
    1-propoxy-2-propanol 20.52
    1-methoxy-2-propyl acetate 27.19
    2-(2-methoxypropoxy) propanol 23.07
    mesitylene 5.46
    ε-caprolactone 50.0
    p-cymene 7.72
    epichlorohydrin 122.07
    1,1,1-trichloroethane 54.51
    2-aminoethanol 12.92
    morpholine-4-carbaldehyde 62.52
    sulfolane 94.58
    2,2,4-trimethylpentane 0.74
    2-methyltetrahydrofuran 31.92
    n-hexyl acetate 19.29
    isooctane 0.52
    2-(2-butoxyethoxy)ethanol 30.51
    sec-butyl acetate 14.73
    tert-butyl acetate 18.72
    decalin 1.6
    glycerin 14.55
    diglyme 66.39
    acrylic acid 28.49
    isopropyl myristate 9.31
    n-butyric acid 29.11
    acetyl acetate 36.21
    di(2-ethylhexyl) phthalate 13.96
    ethyl propionate 21.88
    nitromethane 90.07
    1,2-diethoxyethane 24.52
    benzonitrile 27.98
    trioctyl phosphate 9.94
    1-bromopropane 20.66
    gamma-valerolactone 89.55
    n-decanol 8.07
    triethyl phosphate 15.96
    4-methyl-2-pentanol 5.03
    propionitrile 17.87
    vinylene carbonate 51.08
    1,1,2-trichlorotrifluoroethane 97.75
    DMS 24.94
    cumene 6.41
    2-octanol 6.41
    2-hexanone 21.61
    octyl acetate 12.48
    limonene 8.76
    1,2-dimethoxyethane 59.86
    ethyl orthosilicate 14.35
    tributyl phosphate 11.88
    diacetone alcohol 22.27
    N,N-dimethylaniline 12.6
    acrylonitrile 28.6
    aniline 18.0
    1,3-propanediol 21.55
    bromobenzene 31.34
    dibromomethane 80.69
    1,1,2,2-tetrachloroethane 119.15
    2-methyl-cyclohexyl acetate 20.79
    tetrabutyl urea 15.59
    diisobutyl methanol 6.07
    2-phenylethanol 23.54
    styrene 7.94
    dioctyl adipate 17.01
    dimethyl sulfate 40.52
    ethyl butyrate 19.61
    methyl lactate 18.6
    butyl lactate 16.45
    diethyl carbonate 17.02
    propanediol butyl ether 16.77
    triethyl orthoformate 16.27
    p-tert-butyltoluene 6.52
    methyl 4-tert-butylbenzoate 25.98
    morpholine 58.25
    tert-butylamine 4.38
    n-dodecanol 6.34
    dimethoxymethane 48.1
    ethylene carbonate 43.78
    cyrene 38.35
    2-ethoxyethyl acetate 35.73
    2-ethylhexyl acetate 15.94
    1,2,4-trichlorobenzene 42.6
    4-methylpyridine 31.9
    dibutyl ether 9.49
    2,6-dimethyl-4-heptanol 6.07
    DEF 30.27
    dimethyl isosorbide 48.39
    tetrachloroethylene 88.56
    eugenol 27.82
    triacetin 28.6
    span 80 17.87
    1,4-butanediol 14.29
    1,1-dichloroethane 43.35
    2-methyl-1-pentanol 13.13
    methyl formate 39.92
    2-methyl-1-butanol 10.16
    n-decane 1.86
    butyronitrile 18.54
    3,7-dimethyl-1-octanol 8.49
    1-chlorooctane 7.36
    1-chlorotetradecane 3.63
    n-nonane 1.49
    undecane 1.44
    tert-butylcyclohexane 1.13
    cyclooctane 1.13
    cyclopentanol 15.62
    tetrahydropyran 32.57
    tert-amyl methyl ether 7.35
    2,5,8-trioxanonane 46.12
    1-hexene 2.39
    2-isopropoxyethanol 30.57
    2,2,2-trifluoroethanol 30.31
    methyl butyrate 28.25

    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