Thiazolylalanine

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  • Identifiers

    CAS number
    119433-80-6

    Molecular formula
    C6H8N2O2S

    SMILES
    C1=C(N=CS1)C[C@@H](C(=O)O)N

    Safety labels

  • Odor profile

    Fragrance
    Odorless 74.17%
    Meaty 40.98%
    Savory 35.4%
    Roasted 31.69%
    Nutty 29.59%
    Cooked 28.54%
    Popcorn 24.23%
    Beefy 20.27%
    Cocoa 20.02%
    Sulfurous 18.35%

     

    Flavor
    Bitter 57.52%
    Odorless 55.23%
    Bland 29.76%
    Mild 29.4%
    Roasted 28.42%
    Cooked 23.61%
    Sweet-like 21.99%
    Roasted peanuts 21.18%
    Yeast 21.13%
    Bread crust 20.72%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -2.3

    pKa est.
    4.93 (weak acid)

    Molecular weight
    172.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    354°C

    Flash point

    • 185.58 ˚C est.

  • Synonyms

    • 119433-80-6
    • L-4-Thiazolylalanine
    • Thiazolylalanine
    • l-Thiazolylalanine
    • Thiazolylalanine, l
    • UNII-VTL1Y3S44B
    • VTL1Y3S44B
    • 4-Thiazolepropanoic acid, alpha-amino-, (S)-
    • DTXSID90152461
    • 4-THIAZOLEPROPANOIC ACID, .ALPHA.-AMINO-, (S)-
    • RefChem:189320
    • THIAZOLYLALANINE [INCI]
    • DTXCID2074952
    • (S)-2-Amino-3-(thiazol-4-yl)propanoic acid
    • 3-(4-Thiazolyl)-L-alanine
    • 3-(4-Thiazoyl)-L-alanine
    • (2S)-2-amino-3-(1,3-thiazol-4-yl)propanoic acid
    • MFCD00079677
    • 136010-41-8
    • 3-(1,3-thiazol-4-yl)-L-alanine
    • 4-Thiazolepropanoic acid, alpha-amino-, (alphaS)-
    • (s)-3-(4-thiazolyl)alanine
    • (2S)-2-amino-3-thiazol-4-yl-propanoic acid
    • H-Ala(4-Thz)-OH
    • 3-(4-thiazolyl)alanine
    • H-Ala(4-thiazolyl)-OH
    • SCHEMBL990477
    • orb1705804
    • l-4-thiazolylalanine, AldrichCPR
    • SBB066461
    • AKOS006283464
    • AKOS015856630
    • PS-12172
    • SY254970
    • CS-0107874
    • NS00126234
    • 4-Thiazolepropanoic acid, |A-amino-, (|AS)-
    • EN300-1300650
    • 433T806
    • F216428
    • (2S)-2-azaniumyl-3-(1,3-thiazol-4-yl)propanoate
    • Q27292016
    • 119433-80-6

  • Applications

    Thiazolylalanine, CAS 119433-80-6, is primarily used as a building block and chemical intermediate for the preparation of thiazole-containing compounds in pharmaceutical and chemical research; in medicinal chemistry it serves as a non-natural amino acid scaffold for developing drugs and for constructing peptidomimetics; it is commonly evaluated as a starting material for library generation and for exploring structure-activity relationships (SAR); as a versatile precursor it enables the synthesis of thiazole-containing heterocycles and related multi-ring systems; in academic and industrial laboratories it functions as a reagent for various synthetic transformations and as a reference compound for method development in heterocyclic chemistry and drug discovery; its applications may extend to materials research and interdisciplinary projects, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.64
    methanol 4.9
    isopropanol 1.69
    water 61.77
    ethyl acetate 0.85
    n-propanol 1.55
    acetone 3.93
    n-butanol 1.88
    acetonitrile 1.61
    DMF 264.98
    toluene 0.79
    isobutanol 1.39
    1,4-dioxane 11.68
    methyl acetate 0.79
    THF 6.85
    2-butanone 1.55
    n-pentanol 1.78
    sec-butanol 1.23
    n-hexane 0.21
    ethylene glycol 16.02
    NMP 124.69
    cyclohexane 0.95
    DMSO 109.35
    n-butyl acetate 1.0
    n-octanol 0.87
    chloroform 0.36
    n-propyl acetate 0.85
    acetic acid 11.46
    dichloromethane 0.76
    cyclohexanone 10.12
    propylene glycol 8.21
    isopropyl acetate 0.92
    DMAc 108.61
    2-ethoxyethanol 14.21
    isopentanol 2.07
    n-heptane 0.69
    ethyl formate 2.44
    1,2-dichloroethane 0.97
    n-hexanol 2.08
    2-methoxyethanol 31.1
    isobutyl acetate 0.51
    tetrachloromethane 0.26
    n-pentyl acetate 1.0
    transcutol 10.98
    n-heptanol 1.94
    ethylbenzene 0.7
    MIBK 1.59
    2-propoxyethanol 9.86
    tert-butanol 3.02
    MTBE 0.73
    2-butoxyethanol 7.83
    propionic acid 2.88
    o-xylene 1.71
    formic acid 50.25
    diethyl ether 0.65
    m-xylene 1.13
    p-xylene 1.3
    chlorobenzene 0.62
    dimethyl carbonate 2.76
    n-octane 0.27
    formamide 49.42
    cyclopentanone 10.33
    2-pentanone 2.03
    anisole 1.66
    cyclopentyl methyl ether 3.25
    gamma-butyrolactone 10.89
    1-methoxy-2-propanol 15.15
    pyridine 4.97
    3-pentanone 1.65
    furfural 21.9
    n-dodecane 0.15
    diethylene glycol 22.57
    diisopropyl ether 0.47
    tert-amyl alcohol 2.1
    acetylacetone 4.75
    n-hexadecane 0.18
    acetophenone 3.67
    methyl propionate 1.61
    isopentyl acetate 1.08
    trichloroethylene 1.34
    n-nonanol 1.05
    cyclohexanol 4.2
    benzyl alcohol 4.23
    2-ethylhexanol 1.52
    isooctanol 1.58
    dipropyl ether 1.71
    1,2-dichlorobenzene 0.9
    ethyl lactate 3.0
    propylene carbonate 5.02
    n-methylformamide 33.06
    2-pentanol 1.13
    n-pentane 0.2
    1-propoxy-2-propanol 5.73
    1-methoxy-2-propyl acetate 2.69
    2-(2-methoxypropoxy) propanol 7.62
    mesitylene 1.16
    ε-caprolactone 7.18
    p-cymene 1.19
    epichlorohydrin 5.07
    1,1,1-trichloroethane 0.37
    2-aminoethanol 15.17
    morpholine-4-carbaldehyde 80.11
    sulfolane 38.99
    2,2,4-trimethylpentane 0.12
    2-methyltetrahydrofuran 2.84
    n-hexyl acetate 1.01
    isooctane 0.1
    2-(2-butoxyethoxy)ethanol 9.56
    sec-butyl acetate 0.57
    tert-butyl acetate 1.2
    decalin 0.31
    glycerin 36.04
    diglyme 15.9
    acrylic acid 6.78
    isopropyl myristate 0.68
    n-butyric acid 3.65
    acetyl acetate 1.25
    di(2-ethylhexyl) phthalate 2.03
    ethyl propionate 0.92
    nitromethane 14.88
    1,2-diethoxyethane 1.89
    benzonitrile 2.44
    trioctyl phosphate 1.49
    1-bromopropane 0.34
    gamma-valerolactone 30.0
    n-decanol 0.94
    triethyl phosphate 1.65
    4-methyl-2-pentanol 0.99
    propionitrile 0.97
    vinylene carbonate 5.34
    1,1,2-trichlorotrifluoroethane 15.7
    DMS 1.44
    cumene 0.73
    2-octanol 0.92
    2-hexanone 1.31
    octyl acetate 0.95
    limonene 1.57
    1,2-dimethoxyethane 15.6
    ethyl orthosilicate 1.64
    tributyl phosphate 1.25
    diacetone alcohol 5.77
    N,N-dimethylaniline 3.42
    acrylonitrile 2.52
    aniline 2.3
    1,3-propanediol 13.45
    bromobenzene 0.49
    dibromomethane 0.42
    1,1,2,2-tetrachloroethane 1.72
    2-methyl-cyclohexyl acetate 1.87
    tetrabutyl urea 3.57
    diisobutyl methanol 1.28
    2-phenylethanol 3.41
    styrene 0.6
    dioctyl adipate 1.5
    dimethyl sulfate 9.52
    ethyl butyrate 1.3
    methyl lactate 7.41
    butyl lactate 3.09
    diethyl carbonate 1.01
    propanediol butyl ether 7.79
    triethyl orthoformate 1.79
    p-tert-butyltoluene 1.07
    methyl 4-tert-butylbenzoate 5.09
    morpholine 15.27
    tert-butylamine 1.2
    n-dodecanol 0.86
    dimethoxymethane 15.59
    ethylene carbonate 3.8
    cyrene 20.11
    2-ethoxyethyl acetate 1.76
    2-ethylhexyl acetate 0.89
    1,2,4-trichlorobenzene 1.24
    4-methylpyridine 4.1
    dibutyl ether 0.74
    2,6-dimethyl-4-heptanol 1.28
    DEF 13.8
    dimethyl isosorbide 11.48
    tetrachloroethylene 1.61
    eugenol 7.88
    triacetin 2.52
    span 80 7.7
    1,4-butanediol 8.92
    1,1-dichloroethane 0.33
    2-methyl-1-pentanol 1.7
    methyl formate 16.18
    2-methyl-1-butanol 1.71
    n-decane 0.21
    butyronitrile 1.27
    3,7-dimethyl-1-octanol 0.95
    1-chlorooctane 0.33
    1-chlorotetradecane 0.24
    n-nonane 0.2
    undecane 0.17
    tert-butylcyclohexane 0.16
    cyclooctane 0.5
    cyclopentanol 4.98
    tetrahydropyran 3.51
    tert-amyl methyl ether 1.0
    2,5,8-trioxanonane 16.04
    1-hexene 0.39
    2-isopropoxyethanol 6.33
    2,2,2-trifluoroethanol 9.43
    methyl butyrate 1.83

    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