6-Chloro-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxylic acid

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  • Identifiers

    CAS number
    77628-53-6

    Molecular formula
    C6H5ClN2O2S

    SMILES
    C1CSC2=NC(=C(N21)C(=O)O)Cl

  • Odor profile

    Fragrance
    Odorless 71.59%
    Roasted 30.82%
    Nutty 30.64%
    Meaty 27.93%
    Cooked 24.82%
    Popcorn 23.42%
    Savory 22.94%
    Burnt 16.29%
    Bitter 15.49%
    Cocoa 14.85%

     

    Flavor
    Bitter 70.42%
    Odorless 44.37%
    Roasted 28.1%
    Bland 23.59%
    Mild 23.53%
    Nutty 23.31%
    Taco 21.11%
    Bread crust 20.91%
    Scallion 20.53%
    Roasted peanuts 20.45%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    5.61 (weak acid)

    Molecular weight
    204.63 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    545°C

    Flash point

    • 199.54 ˚C est.

  • Synonyms

    • 77628-53-6
    • 6-chloro-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
    • 6-chloro-2,3-dihydro-Imidazo[2,1-b]thiazole-5-carboxylic acid
    • NSC315241
    • DTXSID20317405
    • AKOS004909149
    • NSC-315241
    • 6-chloro-2H,3H-imidazo[2,1-b][1,3]thiazole-5-carboxylic acid

  • Applications

    6-Chloro-2,3-dihydroimidazo[2,1-b][1,3]thiazole-5-carboxylic acid (CAS 77628-53-6) is primarily used as a synthetic building block in chemical and pharmaceutical development. In the pharmaceutical industry, it serves as an intermediate for the preparation of heterocyclic drug candidates and as a scaffold for medicinal chemistry exploration. As a versatile precursor, it can be derivatized to furnish libraries of heterocyclic compounds. Research laboratories and contract research organizations often employ it as a starting material in synthetic routes and library-generation efforts. Depending on regulatory requirements and formulation considerations, it may be evaluated for agrochemical development or other specialty-chemical applications, or further transformed into esters or amides for targeted structure-activity studies.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.26
    methanol 25.63
    isopropanol 12.39
    water 5.86
    ethyl acetate 12.86
    n-propanol 13.4
    acetone 29.66
    n-butanol 12.93
    acetonitrile 12.21
    DMF 274.47
    toluene 2.72
    isobutanol 10.66
    1,4-dioxane 19.19
    methyl acetate 13.37
    THF 56.18
    2-butanone 21.13
    n-pentanol 14.99
    sec-butanol 10.95
    n-hexane 0.45
    ethylene glycol 46.33
    NMP 153.24
    cyclohexane 0.25
    DMSO 276.73
    n-butyl acetate 17.25
    n-octanol 13.31
    chloroform 15.7
    n-propyl acetate 15.29
    acetic acid 17.4
    dichloromethane 22.61
    cyclohexanone 28.73
    propylene glycol 27.08
    isopropyl acetate 11.33
    DMAc 166.32
    2-ethoxyethanol 57.51
    isopentanol 12.95
    n-heptane 0.93
    ethyl formate 19.42
    1,2-dichloroethane 19.13
    n-hexanol 18.1
    2-methoxyethanol 88.35
    isobutyl acetate 11.03
    tetrachloromethane 2.96
    n-pentyl acetate 18.05
    transcutol 45.32
    n-heptanol 15.83
    ethylbenzene 3.34
    MIBK 18.02
    2-propoxyethanol 65.85
    tert-butanol 15.01
    MTBE 6.53
    2-butoxyethanol 41.58
    propionic acid 15.15
    o-xylene 3.65
    formic acid 38.38
    diethyl ether 5.43
    m-xylene 4.56
    p-xylene 4.43
    chlorobenzene 6.71
    dimethyl carbonate 22.52
    n-octane 0.69
    formamide 51.38
    cyclopentanone 56.28
    2-pentanone 22.81
    anisole 11.03
    cyclopentyl methyl ether 14.92
    gamma-butyrolactone 58.8
    1-methoxy-2-propanol 68.23
    pyridine 18.72
    3-pentanone 14.57
    furfural 75.37
    n-dodecane 0.84
    diethylene glycol 95.45
    diisopropyl ether 2.73
    tert-amyl alcohol 13.91
    acetylacetone 34.26
    n-hexadecane 0.95
    acetophenone 22.16
    methyl propionate 20.65
    isopentyl acetate 15.92
    trichloroethylene 35.15
    n-nonanol 12.7
    cyclohexanol 8.74
    benzyl alcohol 20.1
    2-ethylhexanol 12.02
    isooctanol 13.09
    dipropyl ether 8.43
    1,2-dichlorobenzene 10.85
    ethyl lactate 26.14
    propylene carbonate 30.11
    n-methylformamide 73.19
    2-pentanol 9.26
    n-pentane 0.4
    1-propoxy-2-propanol 41.83
    1-methoxy-2-propyl acetate 28.52
    2-(2-methoxypropoxy) propanol 33.63
    mesitylene 3.55
    ε-caprolactone 27.34
    p-cymene 6.05
    epichlorohydrin 62.72
    1,1,1-trichloroethane 9.29
    2-aminoethanol 38.09
    morpholine-4-carbaldehyde 108.92
    sulfolane 127.07
    2,2,4-trimethylpentane 0.48
    2-methyltetrahydrofuran 18.12
    n-hexyl acetate 18.69
    isooctane 0.5
    2-(2-butoxyethoxy)ethanol 39.05
    sec-butyl acetate 9.89
    tert-butyl acetate 13.27
    decalin 0.63
    glycerin 73.8
    diglyme 63.04
    acrylic acid 20.8
    isopropyl myristate 9.75
    n-butyric acid 18.77
    acetyl acetate 9.95
    di(2-ethylhexyl) phthalate 15.39
    ethyl propionate 14.16
    nitromethane 50.03
    1,2-diethoxyethane 15.52
    benzonitrile 20.64
    trioctyl phosphate 14.08
    1-bromopropane 6.56
    gamma-valerolactone 76.05
    n-decanol 10.2
    triethyl phosphate 12.96
    4-methyl-2-pentanol 8.44
    propionitrile 11.51
    vinylene carbonate 29.77
    1,1,2-trichlorotrifluoroethane 81.4
    DMS 18.18
    cumene 3.77
    2-octanol 11.58
    2-hexanone 20.26
    octyl acetate 13.72
    limonene 6.69
    1,2-dimethoxyethane 61.35
    ethyl orthosilicate 10.96
    tributyl phosphate 13.02
    diacetone alcohol 33.05
    N,N-dimethylaniline 13.44
    acrylonitrile 23.94
    aniline 8.53
    1,3-propanediol 36.28
    bromobenzene 6.08
    dibromomethane 11.22
    1,1,2,2-tetrachloroethane 31.33
    2-methyl-cyclohexyl acetate 16.03
    tetrabutyl urea 23.51
    diisobutyl methanol 8.31
    2-phenylethanol 23.88
    styrene 3.26
    dioctyl adipate 14.94
    dimethyl sulfate 68.25
    ethyl butyrate 14.81
    methyl lactate 42.95
    butyl lactate 24.58
    diethyl carbonate 10.57
    propanediol butyl ether 36.6
    triethyl orthoformate 12.32
    p-tert-butyltoluene 6.08
    methyl 4-tert-butylbenzoate 29.57
    morpholine 29.28
    tert-butylamine 6.17
    n-dodecanol 8.05
    dimethoxymethane 77.52
    ethylene carbonate 21.26
    cyrene 50.68
    2-ethoxyethyl acetate 22.67
    2-ethylhexyl acetate 12.51
    1,2,4-trichlorobenzene 13.89
    4-methylpyridine 18.68
    dibutyl ether 6.88
    2,6-dimethyl-4-heptanol 8.31
    DEF 42.94
    dimethyl isosorbide 54.26
    tetrachloroethylene 18.87
    eugenol 40.6
    triacetin 20.83
    span 80 27.93
    1,4-butanediol 29.96
    1,1-dichloroethane 9.67
    2-methyl-1-pentanol 14.25
    methyl formate 55.14
    2-methyl-1-butanol 11.8
    n-decane 1.11
    butyronitrile 14.22
    3,7-dimethyl-1-octanol 11.76
    1-chlorooctane 5.38
    1-chlorotetradecane 2.83
    n-nonane 0.95
    undecane 0.96
    tert-butylcyclohexane 0.74
    cyclooctane 0.24
    cyclopentanol 15.82
    tetrahydropyran 8.03
    tert-amyl methyl ether 7.81
    2,5,8-trioxanonane 48.98
    1-hexene 2.14
    2-isopropoxyethanol 35.42
    2,2,2-trifluoroethanol 21.43
    methyl butyrate 20.36

    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