Isonicotinamide

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  • Identifiers

    CAS number
    1453-82-3

    Molecular formula
    C6H6N2O

    SMILES
    C1=CN=CC=C1C(=O)N

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 52.94%
    Roasted 44.42%
    Nutty 43.85%
    Burnt 36.26%
    Popcorn 35.31%
    Meaty 30.78%
    Savory 27.57%
    Cooked 27.18%
    Caramellic 25.25%
    Coffee 24.65%

     

    Flavor
    Nutty 50.2%
    Odorless 42.81%
    Popcorn 38.71%
    Bitter 34.5%
    Roast 29.98%
    Chip 27.94%
    Corn 27.81%
    Bread 27.49%
    Mild 27.24%
    Roasted 26.5%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.3

    pKa est.
    4.71 (weak acid)

    Molecular weight
    122.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    338°C

    Flash point

    • 148.98 ˚C est.

  • Synonyms

    • Isonicotinamide
    • 1453-82-3
    • pyridine-4-carboxamide
    • 4-PYRIDINECARBOXAMIDE
    • 4-Carbamoylpyridine
    • Isonicotinic acid amide
    • Isonicotineamide
    • isoniacinamide
    • DTXSID3020756
    • 4H3BH6YX9Q
    • NSC-82353
    • DTXCID50756
    • CHEBI:6031
    • RefChem:149581
    • 215-926-2
    • Pyridine-4-carboxylic acid amide
    • MFCD00006432
    • .gamma.-Pyridinecarboxamide
    • ISN
    • gamma-Pyridinecarboxamide
    • EINECS 215-926-2
    • UNII-4H3BH6YX9Q
    • BRN 0002173
    • Isonicotinate amide
    • 4PyrCON
    • 4-carbamoyl-pyridine
    • Isoniazid Impurity 3
    • pyridine 4-carboxamide
    • 4-Pyridine-carboxamide
    • 4-PICOLINAMIDE
    • pyridine, 4-carbamoyl-
    • isonicotinamide : form I
    • SCHEMBL44995
    • 5-22-02-00195 (Beilstein Handbook Reference)
    • SCHEMBL349995
    • CHEMBL271717
    • orb1310503
    • SCHEMBL1034536
    • SCHEMBL2645108
    • SCHEMBL3053582
    • SCHEMBL9677607
    • 4-(AMINOCARBONYL)PYRIDINE
    • BB_SC-06660
    • NSC82353
    • STR00561
    • Tox21_200230
    • NSC 82353
    • STL183248
    • AKOS005067580
    • CS-W013559
    • EBC-152189
    • FI01307
    • HY-W012843
    • Isonicotinamide, ReagentPlus(R), 99%
    • NCGC00248572-01
    • NCGC00257784-01
    • PD065622
    • SY018471
    • CAS-1453-82-3
    • ISONIAZID IMPURITY B [EP IMPURITY]
    • DB-014829
    • Isonicotinamide; Nicotinamide EP Impurity D
    • I0135
    • NS00024733
    • ST51038600
    • C02421
    • D70516
    • EN300-370555
    • Isonicotinamide, Vetec(TM) reagent grade, 98%
    • A808358
    • F079012
    • Q192429
    • BRD-K37606513-001-01-4
    • Z33546454
    • F0001-0518
    • 1453-82-3

  • Applications

    Isonicotinamide (CAS 1453-82-3) is widely used as a building block in pharmaceutical and agrochemical syntheses, serving as an intermediate for the preparation of nicotinamide-containing and heterocyclic compounds. In medicinal chemistry, it is commonly employed as a starting material for library generation and for constructing functionalized nicotinamide derivatives. It can also function as a ligand precursor in coordination chemistry and catalysis research. In polymer and materials chemistry, it provides a versatile amide building block for functionalized derivatives and potential incorporation into advanced materials. These applications reflect its role as a synthetic intermediate, with actual use governed by formulation needs and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 73.81
    methanol 166.55
    isopropanol 45.25
    water 42.65
    ethyl acetate 11.31
    n-propanol 57.21
    acetone 0.56
    n-butanol 36.61
    acetonitrile 13.72
    DMF 333.33
    toluene 4.03
    isobutanol 29.44
    1,4-dioxane 20.1
    methyl acetate 16.07
    THF 30.72
    2-butanone 11.25
    n-pentanol 24.33
    sec-butanol 29.43
    n-hexane 0.2
    ethylene glycol 23.39
    NMP 157.66
    cyclohexane 0.16
    DMSO 96.22
    n-butyl acetate 8.34
    n-octanol 3.44
    chloroform 7.42
    n-propyl acetate 6.25
    acetic acid 44.63
    dichloromethane 7.92
    cyclohexanone 22.27
    propylene glycol 13.21
    isopropyl acetate 5.41
    DMAc 315.12
    2-ethoxyethanol 44.42
    isopentanol 21.54
    n-heptane 0.42
    ethyl formate 20.44
    1,2-dichloroethane 5.69
    n-hexanol 12.04
    2-methoxyethanol 92.68
    isobutyl acetate 3.28
    tetrachloromethane 2.2
    n-pentyl acetate 7.03
    transcutol 57.84
    n-heptanol 6.98
    ethylbenzene 1.45
    MIBK 6.44
    2-propoxyethanol 31.46
    tert-butanol 24.63
    MTBE 7.77
    2-butoxyethanol 20.35
    propionic acid 37.64
    o-xylene 4.31
    formic acid 136.81
    diethyl ether 7.13
    m-xylene 3.41
    p-xylene 2.4
    chlorobenzene 4.52
    dimethyl carbonate 11.34
    n-octane 0.17
    formamide 185.85
    cyclopentanone 27.36
    2-pentanone 8.12
    anisole 8.07
    cyclopentyl methyl ether 14.87
    gamma-butyrolactone 52.51
    1-methoxy-2-propanol 47.52
    pyridine 33.17
    3-pentanone 7.99
    furfural 70.23
    n-dodecane 0.14
    diethylene glycol 35.16
    diisopropyl ether 1.51
    tert-amyl alcohol 21.35
    acetylacetone 6.04
    n-hexadecane 0.15
    acetophenone 10.8
    methyl propionate 19.08
    isopentyl acetate 7.2
    trichloroethylene 12.02
    n-nonanol 3.37
    cyclohexanol 13.41
    benzyl alcohol 12.82
    2-ethylhexanol 5.19
    isooctanol 5.1
    dipropyl ether 4.63
    1,2-dichlorobenzene 4.94
    ethyl lactate 8.64
    propylene carbonate 21.15
    n-methylformamide 157.39
    2-pentanol 14.69
    n-pentane 0.27
    1-propoxy-2-propanol 17.55
    1-methoxy-2-propyl acetate 12.1
    2-(2-methoxypropoxy) propanol 17.02
    mesitylene 1.91
    ε-caprolactone 28.45
    p-cymene 2.2
    epichlorohydrin 38.78
    1,1,1-trichloroethane 3.76
    2-aminoethanol 58.22
    morpholine-4-carbaldehyde 104.77
    sulfolane 62.77
    2,2,4-trimethylpentane 0.29
    2-methyltetrahydrofuran 22.49
    n-hexyl acetate 6.3
    isooctane 0.19
    2-(2-butoxyethoxy)ethanol 20.98
    sec-butyl acetate 3.84
    tert-butyl acetate 5.88
    decalin 0.22
    glycerin 36.04
    diglyme 39.27
    acrylic acid 33.95
    isopropyl myristate 2.46
    n-butyric acid 40.41
    acetyl acetate 5.14
    di(2-ethylhexyl) phthalate 5.07
    ethyl propionate 6.03
    nitromethane 54.56
    1,2-diethoxyethane 10.35
    benzonitrile 12.62
    trioctyl phosphate 3.41
    1-bromopropane 3.31
    gamma-valerolactone 62.45
    n-decanol 2.5
    triethyl phosphate 5.81
    4-methyl-2-pentanol 6.23
    propionitrile 18.82
    vinylene carbonate 22.7
    1,1,2-trichlorotrifluoroethane 41.58
    DMS 7.91
    cumene 1.42
    2-octanol 3.5
    2-hexanone 6.82
    octyl acetate 3.83
    limonene 2.71
    1,2-dimethoxyethane 41.64
    ethyl orthosilicate 5.4
    tributyl phosphate 4.01
    diacetone alcohol 15.67
    N,N-dimethylaniline 8.09
    acrylonitrile 30.23
    aniline 18.44
    1,3-propanediol 60.45
    bromobenzene 2.72
    dibromomethane 3.99
    1,1,2,2-tetrachloroethane 11.04
    2-methyl-cyclohexyl acetate 6.21
    tetrabutyl urea 6.7
    diisobutyl methanol 3.23
    2-phenylethanol 10.84
    styrene 1.78
    dioctyl adipate 4.63
    dimethyl sulfate 28.67
    ethyl butyrate 6.76
    methyl lactate 19.85
    butyl lactate 8.61
    diethyl carbonate 5.25
    propanediol butyl ether 13.47
    triethyl orthoformate 6.72
    p-tert-butyltoluene 2.07
    methyl 4-tert-butylbenzoate 12.22
    morpholine 49.68
    tert-butylamine 9.23
    n-dodecanol 1.86
    dimethoxymethane 39.83
    ethylene carbonate 17.72
    cyrene 20.98
    2-ethoxyethyl acetate 12.11
    2-ethylhexyl acetate 5.72
    1,2,4-trichlorobenzene 7.81
    4-methylpyridine 37.09
    dibutyl ether 2.83
    2,6-dimethyl-4-heptanol 3.23
    DEF 45.79
    dimethyl isosorbide 25.44
    tetrachloroethylene 9.56
    eugenol 14.64
    triacetin 9.09
    span 80 10.79
    1,4-butanediol 22.0
    1,1-dichloroethane 3.82
    2-methyl-1-pentanol 14.73
    methyl formate 42.87
    2-methyl-1-butanol 23.32
    n-decane 0.22
    butyronitrile 18.06
    3,7-dimethyl-1-octanol 3.58
    1-chlorooctane 1.09
    1-chlorotetradecane 0.49
    n-nonane 0.18
    undecane 0.17
    tert-butylcyclohexane 0.27
    cyclooctane 0.11
    cyclopentanol 22.71
    tetrahydropyran 13.09
    tert-amyl methyl ether 8.08
    2,5,8-trioxanonane 29.98
    1-hexene 1.18
    2-isopropoxyethanol 20.01
    2,2,2-trifluoroethanol 30.99
    methyl butyrate 9.84

    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