Thieno[3,2-d]pyrimidine

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  • Identifiers

    CAS number
    272-68-4

    Molecular formula
    C6H4N2S

    SMILES
    C1=CSC2=CN=CN=C21

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Nutty 71.69%
    Meaty 62.66%
    Burnt 57.0%
    Roasted 56.22%
    Sulfurous 54.9%
    Coffee 45.15%
    Musty 39.21%
    Vegetable 36.64%
    Beefy 36.32%
    Cooked 35.4%

     

    Flavor
    Nutty 66.73%
    Roasted 50.45%
    Coffee 49.83%
    Bitter 39.63%
    Vegetable 37.2%
    Corn 35.67%
    Hazelnut 34.09%
    Nut 33.35%
    Musty 32.85%
    Rubber 31.26%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    4.99 (weak acid)

    Molecular weight
    136.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    253°C

    Flash point

    • 109.75 ˚C est.

  • Synonyms

    • Thieno[3,2-d]pyrimidine
    • 272-68-4
    • 7-Thieno[3,2-d]pyrimidine
    • Thienopyrimidine
    • MFCD11110439
    • DTXSID50504083
    • thieno(3,2-d)pyrimidine
    • thiophenopyrimidine
    • SCHEMBL32388
    • SCHEMBL11206891
    • DTXCID10454893
    • RBNBDIMXFJYDLQ-UHFFFAOYSA-N
    • AAA27268
    • AKOS006307947
    • AS-41229
    • SY139048
    • CS-0088133
    • EN300-101397
    • 835-547-1

  • Applications

    Thieno[3,2-d]pyrimidine (CAS 272-68-4) is primarily used as a building block and intermediate in pharmaceutical research, serving as a core scaffold for the synthesis of heterocyclic drug candidates and for structure-activity relationship exploration to support the discovery of inhibitors and other targeted agents; in organic synthesis, it acts as a versatile starting material for functionalization to access a diverse set of thieno[3,2-d]pyrimidine derivatives; it is also employed as a research reagent for academic studies in heterocyclic chemistry and may be explored as a precursor for materials in electronics or related applications; these uses are typically confined to R&D contexts and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 53.22
    methanol 63.03
    isopropanol 37.78
    water 3.41
    ethyl acetate 31.04
    n-propanol 51.21
    acetone 39.78
    n-butanol 47.5
    acetonitrile 24.07
    DMF 97.6
    toluene 13.05
    isobutanol 37.99
    1,4-dioxane 36.05
    methyl acetate 28.26
    THF 98.27
    2-butanone 43.83
    n-pentanol 47.4
    sec-butanol 39.66
    n-hexane 2.88
    ethylene glycol 27.02
    NMP 80.0
    cyclohexane 2.12
    DMSO 70.07
    n-butyl acetate 20.14
    n-octanol 13.83
    chloroform 42.68
    n-propyl acetate 22.85
    acetic acid 59.12
    dichloromethane 42.59
    cyclohexanone 44.78
    propylene glycol 20.63
    isopropyl acetate 19.31
    DMAc 73.47
    2-ethoxyethanol 79.84
    isopentanol 37.74
    n-heptane 4.58
    ethyl formate 25.7
    1,2-dichloroethane 29.29
    n-hexanol 29.28
    2-methoxyethanol 97.64
    isobutyl acetate 17.61
    tetrachloromethane 8.77
    n-pentyl acetate 22.18
    transcutol 160.55
    n-heptanol 19.19
    ethylbenzene 6.73
    MIBK 27.15
    2-propoxyethanol 61.2
    tert-butanol 32.26
    MTBE 18.97
    2-butoxyethanol 43.51
    propionic acid 36.19
    o-xylene 9.63
    formic acid 59.22
    diethyl ether 33.77
    m-xylene 10.78
    p-xylene 9.63
    chlorobenzene 19.57
    dimethyl carbonate 18.08
    n-octane 1.99
    formamide 82.17
    cyclopentanone 64.23
    2-pentanone 41.65
    anisole 25.07
    cyclopentyl methyl ether 41.91
    gamma-butyrolactone 57.86
    1-methoxy-2-propanol 67.93
    pyridine 53.33
    3-pentanone 30.89
    furfural 70.32
    n-dodecane 1.51
    diethylene glycol 59.8
    diisopropyl ether 9.82
    tert-amyl alcohol 31.28
    acetylacetone 31.31
    n-hexadecane 1.65
    acetophenone 29.33
    methyl propionate 32.04
    isopentyl acetate 18.2
    trichloroethylene 54.03
    n-nonanol 14.17
    cyclohexanol 27.59
    benzyl alcohol 32.31
    2-ethylhexanol 18.43
    isooctanol 17.71
    dipropyl ether 22.61
    1,2-dichlorobenzene 18.47
    ethyl lactate 19.55
    propylene carbonate 28.27
    n-methylformamide 62.52
    2-pentanol 33.81
    n-pentane 3.84
    1-propoxy-2-propanol 41.63
    1-methoxy-2-propyl acetate 26.75
    2-(2-methoxypropoxy) propanol 43.08
    mesitylene 6.6
    ε-caprolactone 38.56
    p-cymene 7.94
    epichlorohydrin 67.1
    1,1,1-trichloroethane 19.82
    2-aminoethanol 47.8
    morpholine-4-carbaldehyde 76.75
    sulfolane 57.46
    2,2,4-trimethylpentane 2.17
    2-methyltetrahydrofuran 58.28
    n-hexyl acetate 20.98
    isooctane 1.78
    2-(2-butoxyethoxy)ethanol 58.6
    sec-butyl acetate 17.34
    tert-butyl acetate 18.12
    decalin 1.83
    glycerin 42.07
    diglyme 90.57
    acrylic acid 38.12
    isopropyl myristate 11.32
    n-butyric acid 44.16
    acetyl acetate 15.54
    di(2-ethylhexyl) phthalate 14.88
    ethyl propionate 21.83
    nitromethane 67.23
    1,2-diethoxyethane 43.94
    benzonitrile 26.96
    trioctyl phosphate 10.56
    1-bromopropane 20.97
    gamma-valerolactone 73.64
    n-decanol 11.43
    triethyl phosphate 13.21
    4-methyl-2-pentanol 20.21
    propionitrile 28.73
    vinylene carbonate 30.13
    1,1,2-trichlorotrifluoroethane 57.85
    DMS 18.01
    cumene 6.58
    2-octanol 13.47
    2-hexanone 30.82
    octyl acetate 14.18
    limonene 11.48
    1,2-dimethoxyethane 72.07
    ethyl orthosilicate 13.29
    tributyl phosphate 11.89
    diacetone alcohol 34.18
    N,N-dimethylaniline 21.19
    acrylonitrile 34.05
    aniline 32.41
    1,3-propanediol 52.62
    bromobenzene 14.1
    dibromomethane 26.55
    1,1,2,2-tetrachloroethane 38.17
    2-methyl-cyclohexyl acetate 18.52
    tetrabutyl urea 17.26
    diisobutyl methanol 12.38
    2-phenylethanol 27.42
    styrene 8.9
    dioctyl adipate 18.11
    dimethyl sulfate 27.31
    ethyl butyrate 21.46
    methyl lactate 25.62
    butyl lactate 22.0
    diethyl carbonate 14.51
    propanediol butyl ether 32.47
    triethyl orthoformate 18.04
    p-tert-butyltoluene 7.28
    methyl 4-tert-butylbenzoate 27.19
    morpholine 57.36
    tert-butylamine 19.87
    n-dodecanol 9.24
    dimethoxymethane 63.36
    ethylene carbonate 22.04
    cyrene 43.7
    2-ethoxyethyl acetate 33.74
    2-ethylhexyl acetate 15.42
    1,2,4-trichlorobenzene 22.27
    4-methylpyridine 41.88
    dibutyl ether 16.12
    2,6-dimethyl-4-heptanol 12.38
    DEF 45.55
    dimethyl isosorbide 58.94
    tetrachloroethylene 31.09
    eugenol 37.01
    triacetin 26.63
    span 80 30.48
    1,4-butanediol 33.52
    1,1-dichloroethane 23.95
    2-methyl-1-pentanol 36.27
    methyl formate 37.99
    2-methyl-1-butanol 38.43
    n-decane 2.29
    butyronitrile 33.03
    3,7-dimethyl-1-octanol 14.27
    1-chlorooctane 7.5
    1-chlorotetradecane 3.93
    n-nonane 2.08
    undecane 1.78
    tert-butylcyclohexane 2.04
    cyclooctane 1.2
    cyclopentanol 38.55
    tetrahydropyran 39.68
    tert-amyl methyl ether 21.38
    2,5,8-trioxanonane 73.27
    1-hexene 10.43
    2-isopropoxyethanol 53.9
    2,2,2-trifluoroethanol 31.79
    methyl butyrate 27.17

    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