1H-pyrrolo[2,1-c][1,4]thiazine

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  • Identifiers

    CAS number
    51568-37-7

    Molecular formula
    C7H7NS

    SMILES
    C1C2=CC=CN2C=CS1

    Safety labels

  • Odor profile

    Fragrance
    Roasted 67.27%
    Nutty 63.89%
    Meaty 55.15%
    Popcorn 42.19%
    Burnt 36.73%
    Cooked 36.66%
    Earthy 33.28%
    Sulfurous 31.41%
    Musty 31.02%
    Fishy 29.78%

     

    Flavor
    Roasted 55.39%
    Nutty 37.24%
    Corn 34.73%
    Bitter 33.64%
    Cooked 30.41%
    Roast 30.38%
    Chip 30.06%
    Coffee 29.91%
    Nut 28.49%
    Animal 27.31%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    4.69 (weak acid)

    Molecular weight
    137.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    242°C

    Melting point expt.

    • 47 - 48 °C

    Flash point

    • 93.43 ˚C est.

  • Synonyms

    • 1H-pyrrolo[2,1-c][1,4]thiazine
    • 1H-pyrrolo[2,1-c]-1,4-thiazine
    • 51568-37-7
    • LND7C758G4
    • DTXSID80335584
    • CHEBI:179507
    • LMFZCLWJOUSWGP-UHFFFAOYSA-N
    • 51568-37-7

  • Applications

    1H-pyrrolo[2,1-c][1,4]thiazine (CAS 51568-37-7) is primarily encountered as an intermediate scaffold in pharmaceutical research and medicinal chemistry, where it serves as a building block for constructing heterocyclic libraries and for lead-optimization studies. The fused heteroaromatic core may also be explored as a building block in materials science for organic electronics and functional polymers, and as a precursor to colorants used in coatings and inks. Additionally, it may be evaluated as a synthetic intermediate for polymer formulations, enabling incorporation of heteroaromatic units into functional polymers.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 307.07
    methanol 388.6
    isopropanol 171.38
    water 15.89
    ethyl acetate 351.83
    n-propanol 247.07
    acetone 533.8
    n-butanol 180.33
    acetonitrile 431.09
    DMF 593.98
    toluene 305.3
    isobutanol 164.89
    1,4-dioxane 876.09
    methyl acetate 361.66
    THF 557.78
    2-butanone 366.6
    n-pentanol 176.96
    sec-butanol 165.94
    n-hexane 24.31
    ethylene glycol 201.07
    NMP 560.64
    cyclohexane 70.19
    DMSO 697.85
    n-butyl acetate 179.98
    n-octanol 74.67
    chloroform 922.9
    n-propyl acetate 152.31
    acetic acid 420.99
    dichloromethane 876.63
    cyclohexanone 410.01
    propylene glycol 163.83
    isopropyl acetate 143.32
    DMAc 522.15
    2-ethoxyethanol 395.79
    isopentanol 128.96
    n-heptane 32.91
    ethyl formate 228.9
    1,2-dichloroethane 495.65
    n-hexanol 147.95
    2-methoxyethanol 506.76
    isobutyl acetate 93.26
    tetrachloromethane 170.85
    n-pentyl acetate 127.73
    transcutol 1070.58
    n-heptanol 77.4
    ethylbenzene 67.51
    MIBK 114.86
    2-propoxyethanol 318.51
    tert-butanol 132.52
    MTBE 140.86
    2-butoxyethanol 178.02
    propionic acid 273.09
    o-xylene 137.21
    formic acid 340.2
    diethyl ether 321.18
    m-xylene 138.54
    p-xylene 88.13
    chlorobenzene 322.55
    dimethyl carbonate 154.55
    n-octane 12.79
    formamide 441.96
    cyclopentanone 424.67
    2-pentanone 233.92
    anisole 193.13
    cyclopentyl methyl ether 288.94
    gamma-butyrolactone 476.63
    1-methoxy-2-propanol 291.4
    pyridine 726.05
    3-pentanone 248.13
    furfural 506.86
    n-dodecane 11.32
    diethylene glycol 376.48
    diisopropyl ether 74.12
    tert-amyl alcohol 117.53
    acetylacetone 281.16
    n-hexadecane 12.83
    acetophenone 164.73
    methyl propionate 287.15
    isopentyl acetate 120.84
    trichloroethylene 809.89
    n-nonanol 69.5
    cyclohexanol 197.72
    benzyl alcohol 178.95
    2-ethylhexanol 86.26
    isooctanol 64.66
    dipropyl ether 148.22
    1,2-dichlorobenzene 233.67
    ethyl lactate 82.59
    propylene carbonate 196.99
    n-methylformamide 399.82
    2-pentanol 115.61
    n-pentane 35.65
    1-propoxy-2-propanol 201.57
    1-methoxy-2-propyl acetate 193.98
    2-(2-methoxypropoxy) propanol 188.27
    mesitylene 72.61
    ε-caprolactone 314.79
    p-cymene 55.32
    epichlorohydrin 560.66
    1,1,1-trichloroethane 346.17
    2-aminoethanol 248.65
    morpholine-4-carbaldehyde 634.94
    sulfolane 389.06
    2,2,4-trimethylpentane 15.05
    2-methyltetrahydrofuran 443.12
    n-hexyl acetate 131.24
    isooctane 11.74
    2-(2-butoxyethoxy)ethanol 289.36
    sec-butyl acetate 91.31
    tert-butyl acetate 108.07
    decalin 22.27
    glycerin 263.63
    diglyme 487.78
    acrylic acid 294.69
    isopropyl myristate 59.27
    n-butyric acid 245.07
    acetyl acetate 211.16
    di(2-ethylhexyl) phthalate 70.25
    ethyl propionate 124.32
    nitromethane 750.19
    1,2-diethoxyethane 406.59
    benzonitrile 231.28
    trioctyl phosphate 44.99
    1-bromopropane 245.41
    gamma-valerolactone 607.95
    n-decanol 56.76
    triethyl phosphate 57.87
    4-methyl-2-pentanol 61.96
    propionitrile 254.42
    vinylene carbonate 232.28
    1,1,2-trichlorotrifluoroethane 407.97
    DMS 156.86
    cumene 46.23
    2-octanol 49.59
    2-hexanone 156.73
    octyl acetate 77.71
    limonene 82.88
    1,2-dimethoxyethane 371.93
    ethyl orthosilicate 61.06
    tributyl phosphate 58.88
    diacetone alcohol 123.4
    N,N-dimethylaniline 112.63
    acrylonitrile 321.85
    aniline 348.9
    1,3-propanediol 241.5
    bromobenzene 322.68
    dibromomethane 536.28
    1,1,2,2-tetrachloroethane 571.09
    2-methyl-cyclohexyl acetate 92.68
    tetrabutyl urea 83.65
    diisobutyl methanol 48.66
    2-phenylethanol 150.01
    styrene 104.36
    dioctyl adipate 89.26
    dimethyl sulfate 208.4
    ethyl butyrate 117.24
    methyl lactate 140.92
    butyl lactate 91.25
    diethyl carbonate 76.58
    propanediol butyl ether 151.37
    triethyl orthoformate 92.48
    p-tert-butyltoluene 49.4
    methyl 4-tert-butylbenzoate 114.09
    morpholine 727.31
    tert-butylamine 92.43
    n-dodecanol 47.88
    dimethoxymethane 358.25
    ethylene carbonate 201.49
    cyrene 166.74
    2-ethoxyethyl acetate 274.34
    2-ethylhexyl acetate 118.77
    1,2,4-trichlorobenzene 277.29
    4-methylpyridine 466.0
    dibutyl ether 109.1
    2,6-dimethyl-4-heptanol 48.66
    DEF 278.13
    dimethyl isosorbide 255.52
    tetrachloroethylene 442.79
    eugenol 133.9
    triacetin 166.58
    span 80 144.88
    1,4-butanediol 166.64
    1,1-dichloroethane 415.67
    2-methyl-1-pentanol 127.26
    methyl formate 312.03
    2-methyl-1-butanol 135.28
    n-decane 17.04
    butyronitrile 201.84
    3,7-dimethyl-1-octanol 73.68
    1-chlorooctane 57.08
    1-chlorotetradecane 28.51
    n-nonane 16.51
    undecane 13.44
    tert-butylcyclohexane 16.39
    cyclooctane 25.42
    cyclopentanol 212.02
    tetrahydropyran 533.47
    tert-amyl methyl ether 114.15
    2,5,8-trioxanonane 394.86
    1-hexene 68.33
    2-isopropoxyethanol 247.72
    2,2,2-trifluoroethanol 215.54
    methyl butyrate 131.53

    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