Isoniazid

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  • Identifiers

    CAS number
    54-85-3

    Molecular formula
    C6H7N3O

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 67.51%
    Savory 29.55%
    Popcorn 27.43%
    Roasted 27.32%
    Meaty 27.3%
    Nutty 26.35%
    Cooked 25.38%
    Fishy 24.38%
    Burnt 23.05%
    Cocoa 18.96%

     

    Flavor
    Bitter 56.55%
    Odorless 48.09%
    Nutty 29.74%
    Roasted 28.86%
    Mild 27.24%
    Cooked 27.08%
    Roast 23.7%
    Popcorn 23.25%
    Bread crust 22.69%
    Roasted peanuts 22.56%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.7

    pKa est.
    4.74 (weak acid)

    Molecular weight
    137.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    464°C

    Melting point expt.

    • 340.5 °F (NTP, 1992)
    • 171.4 °C
    • 170-173 °C

    Flash point

    • 167.35 ˚C est.
    • 374 °F (NTP, 1992)
    • > 250 °C

    Solubility expt.

    • 13.7 [ug/mL] (The mean of the results at pH 7.4)
    • greater than or equal to 100 mg/mL at 77 °F (NTP, 1992)
    • 140000 mg/L (at 25 °C)
    • Solubility in alcohol at 25 °C: about 2, in boiling alcohol: about 10%; in chloroform: about 0.1%. Practically insoluble in ether, benzene.
    • Sol in methyl ethyl ketone, acetone
    • In water, 1.4X10+5 mg/L at 25 °C
    • 3.49e+01 g/L
    • Solubility in water, g/100ml at 20 °C: 12.5

  • Synonyms

    • isoniazid
    • 54-85-3
    • Isonicotinic acid hydrazide
    • Isonicotinohydrazide
    • pyridine-4-carbohydrazide
    • Isoniazide
    • Rimifon
    • Nydrazid
    • Cotinazin
    • Hydrazid
    • Iscotin
    • Mybasan
    • Isonicotinylhydrazine
    • Atcotibine
    • Hidrasonil
    • Isobicina
    • Isonicotan
    • Neumandin
    • Armazid
    • Armazide
    • Dinacrin
    • Ditubin
    • Eralon
    • Ertuban
    • Isidrina
    • Laniazid
    • Cedin
    • Hyzyd
    • Isonicotinic hydrazide
    • Andrazide
    • Neoteben
    • Nicizina
    • Niconyl
    • Nicotibina
    • Nicozide
    • Pycazide
    • Stanozide
    • Isolyn
    • Isohydrazide
    • Isonicotinhydrazid
    • Antimicina
    • Chemiazid
    • Chemidon
    • Fimalene
    • Hidranizil
    • Hidrulta
    • Ismazide
    • Isocidene
    • Isocotin
    • Isonerit
    • Isonicid
    • Isonicotil
    • Isonidrin
    • Isonikazid
    • Isonilex
    • Isonindon
    • Isonirit
    • Isoniton
    • Isonizide
    • Isotebezid
    • Nidrazid
    • Nyscozid
    • Pyricidin
    • Pyrizidin
    • Raumanon
    • Retozide
    • Rimitsid
    • Teebaconin
    • Tubazide
    • Azuren
    • Cemidon
    • Defonin
    • Diforin
    • Ebidene
    • Eutizon
    • Evalon
    • Hidrun
    • Hycozid
    • Idrazil
    • Inizid
    • Isocid
    • Isonex
    • Isonico
    • Isonide
    • Isonin
    • Isozide
    • Isozyd
    • Neoxin
    • Niadrin
    • Nicetal
    • Nidaton
    • Nikozid
    • Niplen
    • Nitadon
    • Pelazid
    • Rimicid
    • Tubazid
    • Antituberkulosum
    • Nevin
    • Inah
    • Ido-tebin
    • Isoniacid
    • Nicotibine
    • Nicotisan
    • Rimiphone
    • Tisiodrazida
    • Tubilysin
    • Isotebe
    • Isotinyl
    • Nicazide
    • Phthisen
    • Pyreazid
    • 4-Pyridinecarboxylic acid, hydrazide
    • Percin
    • Razide
    • Tyvid
    • Neo-Tizide
    • Isoniazid SA
    • Armacide
    • Cortinazine
    • Cotinizin
    • GINK
    • Isonicazide
    • Isotamine
    • Robisellin
    • Sauterazid
    • Tibinide
    • Unicozyde

  • Applications

    Isoniazid (CAS 54-85-3) is used mainly in the pharmaceutical sector as an active pharmaceutical ingredient in drug formulations, and is also employed as a tool in pharmaceutical research and development to optimize hydrazide-based scaffolds and related heterocycles. In analytical chemistry and quality control, isoniazid is commonly used as a reference standard for HPLC/LC-MS methods to quantify it in relevant products. It can also serve as a precursor or starting material in organic synthesis to prepare hydrazide derivatives and heterocyclic rings. Additional applications relate to formulation development and stability assessment, with use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.85
    methanol 32.03
    isopropanol 8.2
    water 95.67
    ethyl acetate 3.2
    n-propanol 8.26
    acetone 11.24
    n-butanol 7.54
    acetonitrile 6.0
    DMF 117.08
    toluene 2.09
    isobutanol 6.33
    1,4-dioxane 21.19
    methyl acetate 6.07
    THF 19.26
    2-butanone 8.68
    n-pentanol 6.31
    sec-butanol 5.76
    n-hexane 0.17
    ethylene glycol 27.11
    NMP 93.57
    cyclohexane 0.19
    DMSO 210.73
    n-butyl acetate 4.6
    n-octanol 2.81
    chloroform 3.31
    n-propyl acetate 3.61
    acetic acid 34.89
    dichloromethane 5.89
    cyclohexanone 19.4
    propylene glycol 9.16
    isopropyl acetate 2.68
    DMAc 121.94
    2-ethoxyethanol 28.8
    isopentanol 7.41
    n-heptane 0.42
    ethyl formate 8.81
    1,2-dichloroethane 5.8
    n-hexanol 6.22
    2-methoxyethanol 49.74
    isobutyl acetate 2.05
    tetrachloromethane 1.5
    n-pentyl acetate 4.24
    transcutol 43.86
    n-heptanol 4.96
    ethylbenzene 1.36
    MIBK 4.98
    2-propoxyethanol 20.64
    tert-butanol 12.11
    MTBE 4.16
    2-butoxyethanol 14.59
    propionic acid 12.05
    o-xylene 3.22
    formic acid 95.84
    diethyl ether 2.59
    m-xylene 2.69
    p-xylene 2.04
    chlorobenzene 3.43
    dimethyl carbonate 6.19
    n-octane 0.22
    formamide 112.45
    cyclopentanone 23.7
    2-pentanone 5.72
    anisole 5.39
    cyclopentyl methyl ether 6.57
    gamma-butyrolactone 32.69
    1-methoxy-2-propanol 23.54
    pyridine 16.81
    3-pentanone 5.01
    furfural 52.43
    n-dodecane 0.17
    diethylene glycol 36.18
    diisopropyl ether 1.07
    tert-amyl alcohol 9.64
    acetylacetone 7.59
    n-hexadecane 0.19
    acetophenone 9.37
    methyl propionate 6.13
    isopentyl acetate 4.92
    trichloroethylene 10.43
    n-nonanol 2.86
    cyclohexanol 6.68
    benzyl alcohol 9.87
    2-ethylhexanol 3.97
    isooctanol 4.27
    dipropyl ether 3.08
    1,2-dichlorobenzene 4.39
    ethyl lactate 7.37
    propylene carbonate 14.04
    n-methylformamide 48.15
    2-pentanol 4.17
    n-pentane 0.21
    1-propoxy-2-propanol 12.23
    1-methoxy-2-propyl acetate 8.36
    2-(2-methoxypropoxy) propanol 14.15
    mesitylene 1.93
    ε-caprolactone 16.18
    p-cymene 2.14
    epichlorohydrin 24.84
    1,1,1-trichloroethane 2.92
    2-aminoethanol 25.34
    morpholine-4-carbaldehyde 74.61
    sulfolane 74.51
    2,2,4-trimethylpentane 0.24
    2-methyltetrahydrofuran 10.43
    n-hexyl acetate 4.34
    isooctane 0.2
    2-(2-butoxyethoxy)ethanol 17.32
    sec-butyl acetate 2.22
    tert-butyl acetate 4.16
    decalin 0.25
    glycerin 34.79
    diglyme 35.61
    acrylic acid 19.41
    isopropyl myristate 2.23
    n-butyric acid 13.07
    acetyl acetate 3.02
    di(2-ethylhexyl) phthalate 4.94
    ethyl propionate 3.41
    nitromethane 47.46
    1,2-diethoxyethane 7.05
    benzonitrile 9.39
    trioctyl phosphate 3.53
    1-bromopropane 1.88
    gamma-valerolactone 47.2
    n-decanol 2.32
    triethyl phosphate 4.95
    4-methyl-2-pentanol 3.34
    propionitrile 5.8
    vinylene carbonate 15.23
    1,1,2-trichlorotrifluoroethane 35.42
    DMS 5.82
    cumene 1.48
    2-octanol 2.65
    2-hexanone 4.89
    octyl acetate 3.27
    limonene 2.73
    1,2-dimethoxyethane 31.14
    ethyl orthosilicate 4.4
    tributyl phosphate 3.77
    diacetone alcohol 13.14
    N,N-dimethylaniline 6.5
    acrylonitrile 12.01
    aniline 8.29
    1,3-propanediol 26.42
    bromobenzene 2.23
    dibromomethane 2.94
    1,1,2,2-tetrachloroethane 8.25
    2-methyl-cyclohexyl acetate 5.56
    tetrabutyl urea 6.46
    diisobutyl methanol 2.82
    2-phenylethanol 9.47
    styrene 1.42
    dioctyl adipate 4.58
    dimethyl sulfate 24.08
    ethyl butyrate 4.79
    methyl lactate 13.56
    butyl lactate 6.77
    diethyl carbonate 4.12
    propanediol butyl ether 11.63
    triethyl orthoformate 4.84
    p-tert-butyltoluene 2.06
    methyl 4-tert-butylbenzoate 11.0
    morpholine 26.43
    tert-butylamine 4.67
    n-dodecanol 1.81
    dimethoxymethane 22.43
    ethylene carbonate 10.78
    cyrene 21.73
    2-ethoxyethyl acetate 7.94
    2-ethylhexyl acetate 3.64
    1,2,4-trichlorobenzene 6.47
    4-methylpyridine 15.13
    dibutyl ether 2.05
    2,6-dimethyl-4-heptanol 2.82
    DEF 18.91
    dimethyl isosorbide 22.75
    tetrachloroethylene 7.15
    eugenol 13.68
    triacetin 7.94
    span 80 9.67
    1,4-butanediol 14.95
    1,1-dichloroethane 2.62
    2-methyl-1-pentanol 6.23
    methyl formate 30.2
    2-methyl-1-butanol 6.77
    n-decane 0.25
    butyronitrile 5.84
    3,7-dimethyl-1-octanol 3.02
    1-chlorooctane 1.03
    1-chlorotetradecane 0.54
    n-nonane 0.22
    undecane 0.2
    tert-butylcyclohexane 0.27
    cyclooctane 0.13
    cyclopentanol 8.79
    tetrahydropyran 6.17
    tert-amyl methyl ether 4.24
    2,5,8-trioxanonane 26.67
    1-hexene 0.71
    2-isopropoxyethanol 14.86
    2,2,2-trifluoroethanol 29.54
    methyl butyrate 5.57

    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