(Pyrimidin-2-ylthio)acetic acid

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  • Identifiers

    CAS number
    88768-45-0

    Molecular formula
    C6H6N2O2S

    SMILES
    C1=CN=C(N=C1)SCC(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Meaty 57.67%
    Roasted 56.56%
    Nutty 51.42%
    Sulfurous 47.59%
    Savory 37.95%
    Cooked 37.04%
    Beefy 30.41%
    Odorless 30.31%
    Burnt 27.85%
    Coffee 26.95%

     

    Flavor
    Odorless 39.9%
    Bitter 39.25%
    Nutty 38.46%
    Roasted 34.75%
    Cooked 28.0%
    Mild 27.89%
    Roast 25.77%
    Sulfury 24.63%
    Meaty 22.8%
    Bland 22.79%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    5.58 (weak acid)

    Molecular weight
    170.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    312°C

    Flash point

    • 187.67 ˚C est.

    Solubility expt.

    • >25.5 [ug/mL] (The mean of the results at pH 7.4)

  • Synonyms

    • 88768-45-0
    • (Pyrimidin-2-ylthio)acetic acid
    • EINECS 289-445-1
    • DTXSID20237311
    • RefChem:406919
    • DTXCID20159802
    • 289-445-1
    • (2-Pyrimidylthio)acetic acid
    • 2-(pyrimidin-2-ylthio)acetic acid
    • 2-(pyrimidin-2-ylsulfanyl)acetic acid
    • 2-pyrimidin-2-ylsulfanylacetic acid
    • MFCD00010287
    • (2-Pyrimidinylthio)acetic acid
    • Acetic acid, (2-pyrimidinylthio)-
    • (pyrimidin-2-ylsulfanyl)acetic acid
    • 2-(carboxymethylthio)pyrimidine
    • F0176-0096
    • 2-pyrimidin-2-ylthioacetic acid
    • MLS000774942
    • SCHEMBL1286047
    • 2-(2-Pyrimidylthio)acetic acid
    • CHEMBL1326820
    • 2-(Carboxymethylthio)-pyrimidine
    • 2-(pyrimidin-2-ylthio)aceticacid
    • (2-Pyrimidinylsulfanyl)acetic acid
    • HMS2767J14
    • SMSSF-0427109
    • BB_SC-06233
    • (2-Pyrimidylthio)acetic acid, 98%
    • BBL012878
    • GEO-02198
    • SBB028483
    • STK356238
    • (2-Pyrimidinylsulfanyl)acetic acid #
    • (Pyrimidin-2-ylsulfanyl)-acetic acid
    • AKOS000180971
    • [(Pyrimidin-2-yl)sulfanyl]acetic acid
    • FP01200
    • SB55816
    • NCGC00246002-01
    • AS-61588
    • SMR000365589
    • DB-017942
    • NS00039292
    • ST50142922
    • EN300-234890
    • AE-641/00692008
    • Z31205664
    • 88768-45-0

  • Applications

    For (Pyrimidin-2-ylthio)acetic acid, CAS 88768-45-0, the primary real-world applications are as a synthetic intermediate and building block in fine chemicals. In pharmaceutical and agrochemical development, it is commonly used to introduce a pyrimidin-2-yl-thio motif into lead compounds or libraries, supporting structure-activity exploration. It also serves as a precursor for further derivatization to heteroaryl thioethers, enabling diversification of heteroaryl series. In catalysis and materials science, it can function as a ligand precursor or linker for functionalized materials. In coatings, inks, and adhesives, it provides a reactive carboxylate handle for covalent attachment to resins and substrates, aiding formulation of specialty products. In polymers and plastics, it can act as a functionalized building block to graft heteroaryl groups onto polymer backbones or introduce linking points. Use in a given formulation depends on regulatory and supplier specifications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.46
    methanol 19.49
    isopropanol 6.69
    water 5.6
    ethyl acetate 8.27
    n-propanol 8.74
    acetone 16.42
    n-butanol 6.77
    acetonitrile 9.29
    DMF 155.77
    toluene 1.62
    isobutanol 5.56
    1,4-dioxane 21.26
    methyl acetate 13.79
    THF 40.25
    2-butanone 16.06
    n-pentanol 7.17
    sec-butanol 8.12
    n-hexane 0.24
    ethylene glycol 15.6
    NMP 263.43
    cyclohexane 0.37
    DMSO 221.6
    n-butyl acetate 13.21
    n-octanol 2.74
    chloroform 0.69
    n-propyl acetate 10.57
    acetic acid 28.32
    dichloromethane 2.01
    cyclohexanone 24.37
    propylene glycol 8.68
    isopropyl acetate 6.12
    DMAc 233.79
    2-ethoxyethanol 46.59
    isopentanol 7.57
    n-heptane 0.64
    ethyl formate 15.29
    1,2-dichloroethane 3.08
    n-hexanol 5.84
    2-methoxyethanol 58.91
    isobutyl acetate 4.6
    tetrachloromethane 0.35
    n-pentyl acetate 6.0
    transcutol 86.53
    n-heptanol 3.48
    ethylbenzene 1.96
    MIBK 6.39
    2-propoxyethanol 28.76
    tert-butanol 12.76
    MTBE 6.23
    2-butoxyethanol 15.04
    propionic acid 16.29
    o-xylene 3.2
    formic acid 46.7
    diethyl ether 3.68
    m-xylene 2.03
    p-xylene 2.93
    chlorobenzene 1.89
    dimethyl carbonate 9.79
    n-octane 0.19
    formamide 80.27
    cyclopentanone 38.39
    2-pentanone 9.33
    anisole 10.1
    cyclopentyl methyl ether 12.58
    gamma-butyrolactone 62.0
    1-methoxy-2-propanol 29.48
    pyridine 14.82
    3-pentanone 7.84
    furfural 78.22
    n-dodecane 0.18
    diethylene glycol 41.98
    diisopropyl ether 1.54
    tert-amyl alcohol 14.69
    acetylacetone 16.7
    n-hexadecane 0.2
    acetophenone 17.85
    methyl propionate 11.65
    isopentyl acetate 11.82
    trichloroethylene 3.83
    n-nonanol 2.94
    cyclohexanol 7.43
    benzyl alcohol 13.04
    2-ethylhexanol 5.19
    isooctanol 3.14
    dipropyl ether 6.08
    1,2-dichlorobenzene 3.04
    ethyl lactate 12.52
    propylene carbonate 29.05
    n-methylformamide 61.11
    2-pentanol 3.91
    n-pentane 0.22
    1-propoxy-2-propanol 20.3
    1-methoxy-2-propyl acetate 18.65
    2-(2-methoxypropoxy) propanol 29.47
    mesitylene 1.82
    ε-caprolactone 32.21
    p-cymene 3.15
    epichlorohydrin 33.75
    1,1,1-trichloroethane 1.38
    2-aminoethanol 20.4
    morpholine-4-carbaldehyde 138.23
    sulfolane 119.52
    2,2,4-trimethylpentane 0.31
    2-methyltetrahydrofuran 24.93
    n-hexyl acetate 6.57
    isooctane 0.16
    2-(2-butoxyethoxy)ethanol 28.55
    sec-butyl acetate 6.81
    tert-butyl acetate 8.63
    decalin 0.44
    glycerin 27.35
    diglyme 55.66
    acrylic acid 20.42
    isopropyl myristate 3.44
    n-butyric acid 14.13
    acetyl acetate 7.53
    di(2-ethylhexyl) phthalate 7.83
    ethyl propionate 9.48
    nitromethane 62.09
    1,2-diethoxyethane 14.4
    benzonitrile 10.0
    trioctyl phosphate 4.52
    1-bromopropane 1.26
    gamma-valerolactone 81.84
    n-decanol 2.42
    triethyl phosphate 11.74
    4-methyl-2-pentanol 3.03
    propionitrile 6.63
    vinylene carbonate 23.38
    1,1,2-trichlorotrifluoroethane 32.95
    DMS 10.64
    cumene 2.09
    2-octanol 2.23
    2-hexanone 10.8
    octyl acetate 4.82
    limonene 4.03
    1,2-dimethoxyethane 67.32
    ethyl orthosilicate 9.85
    tributyl phosphate 6.4
    diacetone alcohol 20.1
    N,N-dimethylaniline 12.57
    acrylonitrile 12.53
    aniline 6.86
    1,3-propanediol 20.47
    bromobenzene 1.33
    dibromomethane 1.07
    1,1,2,2-tetrachloroethane 3.88
    2-methyl-cyclohexyl acetate 12.5
    tetrabutyl urea 12.75
    diisobutyl methanol 3.59
    2-phenylethanol 10.68
    styrene 1.9
    dioctyl adipate 9.28
    dimethyl sulfate 34.78
    ethyl butyrate 13.67
    methyl lactate 17.82
    butyl lactate 10.81
    diethyl carbonate 12.14
    propanediol butyl ether 16.01
    triethyl orthoformate 12.75
    p-tert-butyltoluene 2.74
    methyl 4-tert-butylbenzoate 16.05
    morpholine 35.16
    tert-butylamine 4.65
    n-dodecanol 1.95
    dimethoxymethane 30.12
    ethylene carbonate 17.6
    cyrene 42.65
    2-ethoxyethyl acetate 12.33
    2-ethylhexyl acetate 9.64
    1,2,4-trichlorobenzene 4.94
    4-methylpyridine 15.8
    dibutyl ether 3.42
    2,6-dimethyl-4-heptanol 3.59
    DEF 35.91
    dimethyl isosorbide 53.76
    tetrachloroethylene 2.58
    eugenol 18.63
    triacetin 14.02
    span 80 15.26
    1,4-butanediol 13.15
    1,1-dichloroethane 1.03
    2-methyl-1-pentanol 8.57
    methyl formate 35.29
    2-methyl-1-butanol 8.01
    n-decane 0.25
    butyronitrile 6.12
    3,7-dimethyl-1-octanol 3.66
    1-chlorooctane 0.86
    1-chlorotetradecane 0.53
    n-nonane 0.21
    undecane 0.21
    tert-butylcyclohexane 0.39
    cyclooctane 0.22
    cyclopentanol 11.66
    tetrahydropyran 8.69
    tert-amyl methyl ether 7.9
    2,5,8-trioxanonane 48.84
    1-hexene 0.89
    2-isopropoxyethanol 25.33
    2,2,2-trifluoroethanol 17.14
    methyl butyrate 15.66

    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