2-[N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid

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  • Identifiers

    CAS number
    109293-97-2

    Molecular formula
    C15H12F2N4O3

    SMILES
    CC(=NNC(=O)NC1=CC(=CC(=C1)F)F)C2=C(C=CC=N2)C(=O)O

  • Odor profile

    Fragrance
    Odorless 60.76%
    Savory 31.88%
    Meaty 30.82%
    Grape 29.0%
    Cooked 28.44%
    Fruity 25.87%
    Roasted 22.99%
    Bitter 20.54%
    Milky 20.22%
    Cooling 19.14%

     

    Flavor
    Bitter 76.76%
    Odorless 51.39%
    Mild 26.26%
    Bland 26.26%
    Very mild 21.7%
    Nitrile 20.47%
    Sweet-like 20.04%
    Roasted peanuts 19.82%
    Bread crust 19.7%
    Taco 19.62%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    6.49 (neutral)

    Molecular weight
    334.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    754°C

    Melting point expt.

    • 135.5 °C; decomp at 155 °C

    Flash point

    • 243.59 ˚C est.

    Solubility expt.

    • In water, 63 mg/L (pH 5), 5850 mg/L (pH 7), and 10546 mg/L (pH 9)

  • Synonyms

    • 2-[N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid
    • 109293-97-2
    • 2-[(Z)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid
    • NS00003816

  • Applications

    2-[N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid (CAS 109293-97-2) is primarily employed as a chemical building block in pharmaceutical research and medicinal chemistry, where its heteroaromatic core and amide/iminium functionalities support the exploration of small-molecule leads and structure-activity relationships. It is commonly evaluated as an intermediate for the synthesis of novel heterocyclic compounds and related combinatorial libraries. In agrochemical discovery, it may be used as a precursor to active ingredients or as part of synthetic routes to pyridine-based agrochemicals. In industrial synthesis, it can serve as a specialized building block for complex organic compounds used in coatings, polymers, or materials research. Depending on formulation and regulatory constraints, it may be used as a ligand or functionalizing agent in advanced materials and catalysis applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.52
    methanol 12.98
    isopropanol 2.94
    water 0.07
    ethyl acetate 3.74
    n-propanol 6.11
    acetone 15.79
    n-butanol 4.06
    acetonitrile 5.84
    DMF 114.63
    toluene 0.26
    isobutanol 2.89
    1,4-dioxane 3.36
    methyl acetate 7.07
    THF 34.41
    2-butanone 16.12
    n-pentanol 2.88
    sec-butanol 3.16
    n-hexane 0.03
    ethylene glycol 6.44
    NMP 92.07
    cyclohexane 0.01
    DMSO 282.97
    n-butyl acetate 2.9
    n-octanol 0.6
    chloroform 0.88
    n-propyl acetate 4.21
    acetic acid 11.95
    dichloromethane 1.65
    cyclohexanone 10.42
    propylene glycol 10.58
    isopropyl acetate 1.79
    DMAc 129.98
    2-ethoxyethanol 25.31
    isopentanol 2.87
    n-heptane 0.03
    ethyl formate 7.7
    1,2-dichloroethane 1.54
    n-hexanol 1.01
    2-methoxyethanol 58.9
    isobutyl acetate 1.6
    tetrachloromethane 0.09
    n-pentyl acetate 1.35
    transcutol 25.95
    n-heptanol 0.75
    ethylbenzene 0.25
    MIBK 2.86
    2-propoxyethanol 20.57
    tert-butanol 2.39
    MTBE 0.98
    2-butoxyethanol 6.89
    propionic acid 8.16
    o-xylene 0.25
    formic acid 17.87
    diethyl ether 1.34
    m-xylene 0.25
    p-xylene 0.34
    chlorobenzene 0.26
    dimethyl carbonate 5.54
    n-octane 0.01
    formamide 32.04
    cyclopentanone 28.93
    2-pentanone 7.4
    anisole 1.97
    cyclopentyl methyl ether 2.58
    gamma-butyrolactone 34.8
    1-methoxy-2-propanol 32.1
    pyridine 5.22
    3-pentanone 5.0
    furfural 25.24
    n-dodecane 0.02
    diethylene glycol 23.99
    diisopropyl ether 0.17
    tert-amyl alcohol 2.29
    acetylacetone 9.25
    n-hexadecane 0.02
    acetophenone 3.68
    methyl propionate 8.44
    isopentyl acetate 2.19
    trichloroethylene 2.78
    n-nonanol 0.68
    cyclohexanol 1.12
    benzyl alcohol 3.06
    2-ethylhexanol 0.69
    isooctanol 0.61
    dipropyl ether 1.56
    1,2-dichlorobenzene 0.33
    ethyl lactate 7.74
    propylene carbonate 8.73
    n-methylformamide 46.06
    2-pentanol 1.37
    n-pentane 0.03
    1-propoxy-2-propanol 11.28
    1-methoxy-2-propyl acetate 6.7
    2-(2-methoxypropoxy) propanol 11.29
    mesitylene 0.15
    ε-caprolactone 10.05
    p-cymene 0.27
    epichlorohydrin 25.45
    1,1,1-trichloroethane 0.5
    2-aminoethanol 12.82
    morpholine-4-carbaldehyde 42.23
    sulfolane 63.84
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 5.57
    n-hexyl acetate 1.47
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 12.28
    sec-butyl acetate 1.74
    tert-butyl acetate 1.84
    decalin 0.02
    glycerin 22.63
    diglyme 21.25
    acrylic acid 10.14
    isopropyl myristate 0.74
    n-butyric acid 6.78
    acetyl acetate 1.69
    di(2-ethylhexyl) phthalate 1.7
    ethyl propionate 4.48
    nitromethane 38.5
    1,2-diethoxyethane 3.39
    benzonitrile 2.16
    trioctyl phosphate 1.04
    1-bromopropane 0.84
    gamma-valerolactone 50.01
    n-decanol 0.54
    triethyl phosphate 2.39
    4-methyl-2-pentanol 0.75
    propionitrile 5.32
    vinylene carbonate 7.3
    1,1,2-trichlorotrifluoroethane 18.65
    DMS 2.69
    cumene 0.21
    2-octanol 0.41
    2-hexanone 5.98
    octyl acetate 1.11
    limonene 0.29
    1,2-dimethoxyethane 32.58
    ethyl orthosilicate 1.87
    tributyl phosphate 1.49
    diacetone alcohol 7.88
    N,N-dimethylaniline 1.59
    acrylonitrile 9.65
    aniline 1.3
    1,3-propanediol 14.08
    bromobenzene 0.17
    dibromomethane 0.84
    1,1,2,2-tetrachloroethane 1.99
    2-methyl-cyclohexyl acetate 2.38
    tetrabutyl urea 3.22
    diisobutyl methanol 0.5
    2-phenylethanol 1.96
    styrene 0.27
    dioctyl adipate 2.23
    dimethyl sulfate 15.14
    ethyl butyrate 3.71
    methyl lactate 16.84
    butyl lactate 3.77
    diethyl carbonate 2.68
    propanediol butyl ether 7.06
    triethyl orthoformate 2.97
    p-tert-butyltoluene 0.22
    methyl 4-tert-butylbenzoate 4.22
    morpholine 10.04
    tert-butylamine 0.56
    n-dodecanol 0.39
    dimethoxymethane 29.83
    ethylene carbonate 4.71
    cyrene 18.01
    2-ethoxyethyl acetate 3.34
    2-ethylhexyl acetate 1.52
    1,2,4-trichlorobenzene 0.56
    4-methylpyridine 4.39
    dibutyl ether 0.82
    2,6-dimethyl-4-heptanol 0.5
    DEF 14.26
    dimethyl isosorbide 18.5
    tetrachloroethylene 0.84
    eugenol 6.16
    triacetin 3.59
    span 80 5.3
    1,4-butanediol 5.59
    1,1-dichloroethane 0.79
    2-methyl-1-pentanol 2.29
    methyl formate 26.24
    2-methyl-1-butanol 3.13
    n-decane 0.03
    butyronitrile 4.12
    3,7-dimethyl-1-octanol 0.61
    1-chlorooctane 0.16
    1-chlorotetradecane 0.08
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.01
    cyclopentanol 2.82
    tetrahydropyran 1.73
    tert-amyl methyl ether 1.31
    2,5,8-trioxanonane 18.08
    1-hexene 0.25
    2-isopropoxyethanol 9.55
    2,2,2-trifluoroethanol 4.45
    methyl butyrate 7.58

    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