Cyclopent[c]azepine

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  • Identifiers

    CAS number
    275-54-7

    Molecular formula
    C9H7N

    SMILES
    C1=CC2=CC=CN=CC2=C1

  • Odor profile

    Fragrance
    Sweet 74.17%
    Animal 58.25%
    Earthy 51.71%
    Tobacco 50.51%
    Musty 48.23%
    Herbal 48.1%
    Pungent 42.07%
    Floral 40.65%
    Leathery 39.82%
    Anisic 39.79%

     

    Flavor
    Herbal 52.25%
    Sweet 50.07%
    Tobacco 48.19%
    Balsam 40.85%
    Fecal 37.47%
    Earthy 36.58%
    Animal 34.58%
    Musty 33.78%
    Anise 33.04%
    Floral 30.87%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    5.69 (weak acid)

    Molecular weight
    129.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    239°C

    Flash point

    • 85.63 ˚C est.

  • Synonyms

    • cyclopent[c]azepine
    • cyclopenta[c]azepine
    • 275-54-7
    • SCHEMBL11577671
    • DTXSID80348533
    • InChI=1/C9H7N/c1-3-8-5-2-6-10-7-9(8)4-1/h1-7

  • Applications

    Cyclopent[c]azepine (CAS 275-54-7) is typically considered as an intermediate and core scaffold in medicinal chemistry, used in pharmaceutical synthesis and as a precursor for a range of heterocyclic derivatives. In industrial chemical research and development, it may serve as a building block for synthesizing azepine-containing compounds and related functionalized derivatives. It may also be explored as a precursor for specialty polymers and materials via further functionalization. In research applications, the scaffold is used to study structure–activity relationships and to support catalyst or ligand design in heterocyclic chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 121.77
    methanol 119.19
    isopropanol 101.62
    water 3.99
    ethyl acetate 206.32
    n-propanol 129.22
    acetone 316.12
    n-butanol 126.23
    acetonitrile 238.09
    DMF 495.74
    toluene 152.85
    isobutanol 117.3
    1,4-dioxane 743.66
    methyl acetate 217.78
    THF 579.81
    2-butanone 263.23
    n-pentanol 134.32
    sec-butanol 111.32
    n-hexane 46.57
    ethylene glycol 46.27
    NMP 485.34
    cyclohexane 42.13
    DMSO 606.63
    n-butyl acetate 180.29
    n-octanol 79.29
    chloroform 716.21
    n-propyl acetate 212.5
    acetic acid 206.46
    dichloromethane 825.47
    cyclohexanone 412.91
    propylene glycol 35.05
    isopropyl acetate 140.77
    DMAc 314.29
    2-ethoxyethanol 212.51
    isopentanol 121.57
    n-heptane 39.26
    ethyl formate 163.25
    1,2-dichloroethane 517.04
    n-hexanol 126.09
    2-methoxyethanol 223.91
    isobutyl acetate 170.13
    tetrachloromethane 151.81
    n-pentyl acetate 131.45
    transcutol 653.97
    n-heptanol 79.57
    ethylbenzene 98.79
    MIBK 163.81
    2-propoxyethanol 211.81
    tert-butanol 142.97
    MTBE 158.69
    2-butoxyethanol 152.57
    propionic acid 154.29
    o-xylene 96.24
    formic acid 72.46
    diethyl ether 229.46
    m-xylene 103.53
    p-xylene 128.08
    chlorobenzene 234.2
    dimethyl carbonate 120.42
    n-octane 21.25
    formamide 138.11
    cyclopentanone 494.01
    2-pentanone 209.01
    anisole 224.79
    cyclopentyl methyl ether 278.67
    gamma-butyrolactone 531.29
    1-methoxy-2-propanol 164.65
    pyridine 460.98
    3-pentanone 188.56
    furfural 456.15
    n-dodecane 16.75
    diethylene glycol 157.91
    diisopropyl ether 81.08
    tert-amyl alcohol 125.67
    acetylacetone 260.28
    n-hexadecane 18.83
    acetophenone 188.94
    methyl propionate 164.94
    isopentyl acetate 157.45
    trichloroethylene 780.27
    n-nonanol 78.0
    cyclohexanol 131.31
    benzyl alcohol 146.49
    2-ethylhexanol 94.39
    isooctanol 77.43
    dipropyl ether 154.5
    1,2-dichlorobenzene 194.37
    ethyl lactate 86.38
    propylene carbonate 264.16
    n-methylformamide 216.83
    2-pentanol 95.91
    n-pentane 34.05
    1-propoxy-2-propanol 148.45
    1-methoxy-2-propyl acetate 151.05
    2-(2-methoxypropoxy) propanol 148.45
    mesitylene 69.78
    ε-caprolactone 329.6
    p-cymene 60.62
    epichlorohydrin 662.11
    1,1,1-trichloroethane 365.15
    2-aminoethanol 82.24
    morpholine-4-carbaldehyde 538.99
    sulfolane 614.31
    2,2,4-trimethylpentane 21.84
    2-methyltetrahydrofuran 439.16
    n-hexyl acetate 159.31
    isooctane 19.65
    2-(2-butoxyethoxy)ethanol 206.01
    sec-butyl acetate 138.38
    tert-butyl acetate 160.49
    decalin 34.15
    glycerin 80.04
    diglyme 422.23
    acrylic acid 151.49
    isopropyl myristate 81.24
    n-butyric acid 198.87
    acetyl acetate 151.99
    di(2-ethylhexyl) phthalate 66.99
    ethyl propionate 161.91
    nitromethane 424.33
    1,2-diethoxyethane 262.86
    benzonitrile 190.83
    trioctyl phosphate 52.31
    1-bromopropane 264.58
    gamma-valerolactone 571.36
    n-decanol 64.01
    triethyl phosphate 83.17
    4-methyl-2-pentanol 71.92
    propionitrile 200.94
    vinylene carbonate 262.8
    1,1,2-trichlorotrifluoroethane 294.43
    DMS 163.81
    cumene 75.62
    2-octanol 60.42
    2-hexanone 224.54
    octyl acetate 92.8
    limonene 85.57
    1,2-dimethoxyethane 437.64
    ethyl orthosilicate 77.71
    tributyl phosphate 65.51
    diacetone alcohol 160.8
    N,N-dimethylaniline 148.22
    acrylonitrile 248.49
    aniline 168.13
    1,3-propanediol 115.17
    bromobenzene 250.91
    dibromomethane 516.09
    1,1,2,2-tetrachloroethane 509.24
    2-methyl-cyclohexyl acetate 119.64
    tetrabutyl urea 90.27
    diisobutyl methanol 67.24
    2-phenylethanol 125.08
    styrene 126.7
    dioctyl adipate 104.74
    dimethyl sulfate 199.48
    ethyl butyrate 153.53
    methyl lactate 84.54
    butyl lactate 90.79
    diethyl carbonate 108.17
    propanediol butyl ether 106.21
    triethyl orthoformate 104.97
    p-tert-butyltoluene 56.65
    methyl 4-tert-butylbenzoate 144.29
    morpholine 525.14
    tert-butylamine 103.25
    n-dodecanol 53.15
    dimethoxymethane 283.36
    ethylene carbonate 222.2
    cyrene 157.98
    2-ethoxyethyl acetate 179.43
    2-ethylhexyl acetate 131.0
    1,2,4-trichlorobenzene 230.09
    4-methylpyridine 379.19
    dibutyl ether 142.05
    2,6-dimethyl-4-heptanol 67.24
    DEF 262.82
    dimethyl isosorbide 271.19
    tetrachloroethylene 383.91
    eugenol 149.65
    triacetin 152.85
    span 80 120.47
    1,4-butanediol 74.01
    1,1-dichloroethane 373.64
    2-methyl-1-pentanol 128.55
    methyl formate 179.81
    2-methyl-1-butanol 118.44
    n-decane 25.39
    butyronitrile 183.46
    3,7-dimethyl-1-octanol 88.27
    1-chlorooctane 82.37
    1-chlorotetradecane 38.74
    n-nonane 25.04
    undecane 20.07
    tert-butylcyclohexane 35.02
    cyclooctane 19.99
    cyclopentanol 161.0
    tetrahydropyran 432.26
    tert-amyl methyl ether 123.0
    2,5,8-trioxanonane 279.12
    1-hexene 126.91
    2-isopropoxyethanol 170.63
    2,2,2-trifluoroethanol 108.0
    methyl butyrate 222.59

    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