Benzoic acid, 2-((((4,5-dihydro-4-methyl-5-oxo-3-propoxy-1H-1,2,4-triazol-1-yl)carbonyl)amino)sulfonyl)-, methyl ester

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  • Identifiers

    CAS number
    145026-81-9

    Molecular formula
    C15H18N4O7S

    SMILES
    CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Odorless 66.97%
    Fruity 26.86%
    Grape 26.85%
    Cooked 21.45%
    Bitter 18.45%
    Roasted 18.19%
    Savory 17.46%
    Cooling 15.63%
    Milky 14.71%
    Fresh 14.51%

     

    Flavor
    Bitter 83.79%
    Odorless 34.2%
    Bland 24.09%
    Nitrile 19.0%
    Very mild 18.38%
    Taco 18.29%
    Bread crust 18.28%
    Cedarleaf 18.14%
    Broom 18.11%
    Sweet-like 18.08%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    4.41 (weak acid)

    Molecular weight
    398.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    911°C

    Flash point

    • 225.02 ˚C est.

  • Synonyms

    • Propoxycarbazone
    • 145026-81-9
    • 161W380R06
    • DTXSID8037704
    • Benzoic acid, 2-((((4,5-dihydro-4-methyl-5-oxo-3-propoxy-1H-1,2,4-triazol-1-yl)carbonyl)amino)sulfonyl)-, methyl ester
    • Benzoic acid, 2-[[[(4,5-dihydro-4-methyl-5-oxo-3-propoxy-1H-1,2,4-triazol-1-yl)carbonyl]amino]sulfonyl]-, methyl ester
    • N-((2-(methoxycarbonyl)phenyl)sulfonyl)-4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazole-1-carboximidic acid
    • RefChem:176454
    • DTXCID6017704
    • SID26757350
    • 604-454-6
    • Propoxycarbazone [ISO]
    • UNII-161W380R06
    • Methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
    • Methyl 2-[(4-Methyl-5-Oxidanylidene-3-Propoxy-1,2,4-Triazol-1-Yl)carbonylsulfamoyl]benzoate
    • 6R4
    • PROPOXYCARBAZONE [MI]
    • SCHEMBL115728
    • CHEMBL1882497
    • SCHEMBL29376390
    • JTHMVYBOQLDDIY-UHFFFAOYSA-N
    • NCGC00163934-01
    • NCGC00163934-02
    • NS00008432
    • Q22808796
    • methyl 2-((((4,5-dihydro-4-methyl-5-oxo-3-propoxy-1h-1,2,4-triazol-1-yl)carbonyl)amino)sulfonyl)benzoate
    • METHYL 2-((4,5-DIHYDRO-4-METHYL-5-OXO-3-PROPOXY-1H-1,2,4-TRIAZOLE-1-CARBOXAMIDO)SULFONYL)BENZOATE
    • Methyl 2-[(4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
    • 145026-81-9

  • Applications

    Benzoic acid, 2-((((4,5-dihydro-4-methyl-5-oxo-3-propoxy-1H-1,2,4-triazol-1-yl)carbonyl)amino)sulfonyl)-, methyl ester (CAS 145026-81-9) is typically used as an intermediate in pharmaceutical synthesis to enable the assembly of heterocyclic drug candidates; it may be evaluated as a building block in agrochemical research for triazole-containing formulations; it can serve as a specialized starting material in academic and industrial synthesis of complex benzoic acid derivatives; and it is suitable for contract or custom chemical manufacturing where multi-step heterocyclic intermediates are required.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.89
    methanol 6.09
    isopropanol 1.34
    water 0.16
    ethyl acetate 7.89
    n-propanol 2.36
    acetone 23.07
    n-butanol 1.77
    acetonitrile 18.32
    DMF 49.34
    toluene 1.04
    isobutanol 1.27
    1,4-dioxane 13.08
    methyl acetate 16.89
    THF 23.03
    2-butanone 19.52
    n-pentanol 1.49
    sec-butanol 1.72
    n-hexane 0.02
    ethylene glycol 1.77
    NMP 120.03
    cyclohexane 0.07
    DMSO 86.6
    n-butyl acetate 4.72
    n-octanol 0.36
    chloroform 22.54
    n-propyl acetate 5.22
    acetic acid 28.06
    dichloromethane 33.33
    cyclohexanone 27.48
    propylene glycol 1.42
    isopropyl acetate 2.64
    DMAc 109.03
    2-ethoxyethanol 10.24
    isopentanol 1.38
    n-heptane 0.02
    ethyl formate 13.46
    1,2-dichloroethane 17.49
    n-hexanol 1.03
    2-methoxyethanol 18.49
    isobutyl acetate 1.58
    tetrachloromethane 1.2
    n-pentyl acetate 2.31
    transcutol 5.55
    n-heptanol 0.69
    ethylbenzene 0.59
    MIBK 2.45
    2-propoxyethanol 9.1
    tert-butanol 1.17
    MTBE 0.83
    2-butoxyethanol 5.13
    propionic acid 8.16
    o-xylene 0.81
    formic acid 26.14
    diethyl ether 1.42
    m-xylene 0.41
    p-xylene 1.09
    chlorobenzene 4.33
    dimethyl carbonate 9.63
    n-octane 0.01
    formamide 46.26
    cyclopentanone 42.44
    2-pentanone 7.36
    anisole 2.98
    cyclopentyl methyl ether 2.3
    gamma-butyrolactone 55.11
    1-methoxy-2-propanol 6.97
    pyridine 26.96
    3-pentanone 6.98
    furfural 54.82
    n-dodecane 0.02
    diethylene glycol 9.54
    diisopropyl ether 0.16
    tert-amyl alcohol 1.57
    acetylacetone 13.85
    n-hexadecane 0.02
    acetophenone 8.25
    methyl propionate 9.42
    isopentyl acetate 3.2
    trichloroethylene 51.89
    n-nonanol 0.44
    cyclohexanol 1.74
    benzyl alcohol 5.34
    2-ethylhexanol 0.65
    isooctanol 0.51
    dipropyl ether 0.71
    1,2-dichlorobenzene 4.64
    ethyl lactate 4.78
    propylene carbonate 21.6
    n-methylformamide 23.84
    2-pentanol 0.64
    n-pentane 0.02
    1-propoxy-2-propanol 3.8
    1-methoxy-2-propyl acetate 5.59
    2-(2-methoxypropoxy) propanol 5.7
    mesitylene 0.21
    ε-caprolactone 23.58
    p-cymene 0.42
    epichlorohydrin 51.87
    1,1,1-trichloroethane 6.9
    2-aminoethanol 2.71
    morpholine-4-carbaldehyde 46.73
    sulfolane 79.23
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 8.91
    n-hexyl acetate 1.79
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 5.44
    sec-butyl acetate 1.99
    tert-butyl acetate 2.09
    decalin 0.04
    glycerin 5.43
    diglyme 12.36
    acrylic acid 13.72
    isopropyl myristate 0.69
    n-butyric acid 8.18
    acetyl acetate 7.41
    di(2-ethylhexyl) phthalate 2.68
    ethyl propionate 4.9
    nitromethane 90.57
    1,2-diethoxyethane 2.09
    benzonitrile 9.86
    trioctyl phosphate 1.33
    1-bromopropane 2.65
    gamma-valerolactone 64.48
    n-decanol 0.34
    triethyl phosphate 3.47
    4-methyl-2-pentanol 0.35
    propionitrile 7.57
    vinylene carbonate 24.6
    1,1,2-trichlorotrifluoroethane 48.28
    DMS 5.48
    cumene 0.35
    2-octanol 0.32
    2-hexanone 5.96
    octyl acetate 1.25
    limonene 0.49
    1,2-dimethoxyethane 17.95
    ethyl orthosilicate 2.28
    tributyl phosphate 1.8
    diacetone alcohol 5.61
    N,N-dimethylaniline 1.87
    acrylonitrile 17.06
    aniline 3.64
    1,3-propanediol 4.81
    bromobenzene 3.44
    dibromomethane 11.49
    1,1,2,2-tetrachloroethane 27.42
    2-methyl-cyclohexyl acetate 3.47
    tetrabutyl urea 3.44
    diisobutyl methanol 0.26
    2-phenylethanol 4.5
    styrene 0.9
    dioctyl adipate 2.43
    dimethyl sulfate 27.09
    ethyl butyrate 4.04
    methyl lactate 9.11
    butyl lactate 2.75
    diethyl carbonate 4.32
    propanediol butyl ether 2.36
    triethyl orthoformate 2.73
    p-tert-butyltoluene 0.29
    methyl 4-tert-butylbenzoate 5.17
    morpholine 16.56
    tert-butylamine 0.34
    n-dodecanol 0.25
    dimethoxymethane 13.06
    ethylene carbonate 16.45
    cyrene 17.38
    2-ethoxyethyl acetate 5.19
    2-ethylhexyl acetate 2.64
    1,2,4-trichlorobenzene 8.7
    4-methylpyridine 16.72
    dibutyl ether 0.43
    2,6-dimethyl-4-heptanol 0.26
    DEF 14.02
    dimethyl isosorbide 12.76
    tetrachloroethylene 13.94
    eugenol 6.51
    triacetin 4.64
    span 80 3.28
    1,4-butanediol 2.2
    1,1-dichloroethane 6.9
    2-methyl-1-pentanol 1.45
    methyl formate 24.35
    2-methyl-1-butanol 1.56
    n-decane 0.03
    butyronitrile 5.98
    3,7-dimethyl-1-octanol 0.36
    1-chlorooctane 0.2
    1-chlorotetradecane 0.11
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.02
    cyclopentanol 3.33
    tetrahydropyran 4.97
    tert-amyl methyl ether 0.98
    2,5,8-trioxanonane 9.82
    1-hexene 0.21
    2-isopropoxyethanol 4.66
    2,2,2-trifluoroethanol 18.59
    methyl butyrate 8.47

    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