N-{1-[(4-amino-2,2-dioxido-1H-2,1,3-benzothiadiazin-5-yl)oxy]-2-methyl-2-propanyl}isonicotinamide

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  • Identifiers

    CAS number
    1622458-32-5

    Molecular formula
    C17H19N5O4S

    SMILES
    CC(C)(COC1=CC=CC2=C1C(=NS(=O)(=O)N2)N)NC(=O)C3=CC=NC=C3

    Safety labels

  • Odor profile

    Fragrance
    Odorless 70.47%
    Savory 27.31%
    Cooked 24.7%
    Roasted 24.33%
    Meaty 22.88%
    Cooling 21.57%
    Bitter 18.24%
    Milky 16.78%
    Popcorn 16.08%
    Grape 15.81%

     

    Flavor
    Bitter 86.1%
    Odorless 28.93%
    Bland 21.17%
    Cedarleaf 18.92%
    Roasted peanuts 18.63%
    Bread crust 18.49%
    Nitrile 18.37%
    Taco 18.33%
    Heather 17.91%
    Sweet-like 17.89%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    8.07 (weak base)

    Molecular weight
    389.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1805°C

    Flash point

    • 278.27 ˚C est.

  • Synonyms

    • 1622458-32-5
    • N-(1-((4-amino-2,2-dioxido-1H-2,1,3-benzothiadiazin-5-yl)oxy)-2-methyl-2-propanyl)isonicotinamide
    • N-{1-[(4-amino-2,2-dioxido-1H-2,1,3-benzothiadiazin-5-yl)oxy]-2-methyl-2-propanyl}isonicotinamide
    • RefChem:823436
    • 866-105-6
    • 8MB4M9NVM8
    • FEMA NO. 4965
    • SCHEMBL15955053
    • 4-Pyridinecarboxamide, N-[2-[(4-amino-2,2-dioxido-1H-2,1,3-benzothiadiazin-5-yl)oxy]-1,1-dimethylethyl]-
    • N-(1-((4-Amino-2,2-dioxido-1H-benzo[c][1,2,6]thiadiazin-5-yl)oxy)-2-methylpropan-2-yl)isonicotinamide
    • N-(1-(4-amino-2,2-dioxido-1H-benzo[c][1,2,6]thiadiazin-5-yloxy)-2-methylpropan-2-yl)isonicotinamide
    • N-[2-[(4-Amino-2,2-dioxido-1H-2,1,3-benzothiadiazin-5-yl)oxy]-1,1-dimethylethyl]-4-pyridinecarboxamide
    • 1622458-32-5

  • Applications

    N-{1-[(4-amino-2,2-dioxido-1H-2,1,3-benzothiadiazin-5-yl)oxy]-2-methyl-2-propanyl}isonicotinamide, CAS number: 1622458-32-5, may serve as an intermediate and building block in pharmaceutical synthesis and in agrochemical development; it is commonly evaluated as a functional building block for specialty polymers or as a precursor for dyes and pigments used in coatings and inks; it can act as a ligand or component in electronic or optoelectronic materials; and may be considered as an intermediate for the synthesis of other agricultural chemicals, depending on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.68
    methanol 14.46
    isopropanol 0.81
    water 0.08
    ethyl acetate 0.69
    n-propanol 2.41
    acetone 5.64
    n-butanol 1.5
    acetonitrile 1.99
    DMF 38.28
    toluene 0.21
    isobutanol 0.81
    1,4-dioxane 0.75
    methyl acetate 1.13
    THF 5.24
    2-butanone 4.28
    n-pentanol 0.78
    sec-butanol 0.71
    n-hexane 0.01
    ethylene glycol 2.82
    NMP 41.28
    cyclohexane 0.01
    DMSO 66.98
    n-butyl acetate 0.85
    n-octanol 0.2
    chloroform 2.86
    n-propyl acetate 0.86
    acetic acid 16.08
    dichloromethane 4.03
    cyclohexanone 6.27
    propylene glycol 5.05
    isopropyl acetate 0.34
    DMAc 35.5
    2-ethoxyethanol 7.35
    isopentanol 0.68
    n-heptane 0.01
    ethyl formate 4.33
    1,2-dichloroethane 1.89
    n-hexanol 0.43
    2-methoxyethanol 24.15
    isobutyl acetate 0.36
    tetrachloromethane 0.16
    n-pentyl acetate 0.7
    transcutol 5.82
    n-heptanol 0.41
    ethylbenzene 0.08
    MIBK 0.74
    2-propoxyethanol 6.04
    tert-butanol 0.3
    MTBE 0.08
    2-butoxyethanol 3.57
    propionic acid 4.08
    o-xylene 0.13
    formic acid 29.86
    diethyl ether 0.19
    m-xylene 0.12
    p-xylene 0.14
    chlorobenzene 0.53
    dimethyl carbonate 1.43
    n-octane 0.0
    formamide 35.73
    cyclopentanone 12.6
    2-pentanone 2.19
    anisole 0.36
    cyclopentyl methyl ether 0.53
    gamma-butyrolactone 12.53
    1-methoxy-2-propanol 8.23
    pyridine 4.73
    3-pentanone 1.28
    furfural 19.45
    n-dodecane 0.0
    diethylene glycol 7.98
    diisopropyl ether 0.02
    tert-amyl alcohol 0.35
    acetylacetone 2.85
    n-hexadecane 0.0
    acetophenone 1.57
    methyl propionate 1.65
    isopentyl acetate 0.66
    trichloroethylene 6.78
    n-nonanol 0.22
    cyclohexanol 0.47
    benzyl alcohol 1.76
    2-ethylhexanol 0.22
    isooctanol 0.26
    dipropyl ether 0.21
    1,2-dichlorobenzene 0.51
    ethyl lactate 2.14
    propylene carbonate 4.63
    n-methylformamide 24.83
    2-pentanol 0.28
    n-pentane 0.01
    1-propoxy-2-propanol 2.61
    1-methoxy-2-propyl acetate 1.66
    2-(2-methoxypropoxy) propanol 2.91
    mesitylene 0.06
    ε-caprolactone 4.52
    p-cymene 0.1
    epichlorohydrin 11.61
    1,1,1-trichloroethane 0.6
    2-aminoethanol 6.15
    morpholine-4-carbaldehyde 17.07
    sulfolane 31.36
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.98
    n-hexyl acetate 0.56
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.5
    sec-butyl acetate 0.29
    tert-butyl acetate 0.31
    decalin 0.0
    glycerin 13.19
    diglyme 6.3
    acrylic acid 7.05
    isopropyl myristate 0.16
    n-butyric acid 4.88
    acetyl acetate 0.56
    di(2-ethylhexyl) phthalate 0.82
    ethyl propionate 0.61
    nitromethane 21.85
    1,2-diethoxyethane 0.47
    benzonitrile 1.78
    trioctyl phosphate 0.46
    1-bromopropane 0.45
    gamma-valerolactone 27.24
    n-decanol 0.15
    triethyl phosphate 0.6
    4-methyl-2-pentanol 0.13
    propionitrile 1.5
    vinylene carbonate 5.55
    1,1,2-trichlorotrifluoroethane 24.61
    DMS 0.74
    cumene 0.06
    2-octanol 0.14
    2-hexanone 1.39
    octyl acetate 0.34
    limonene 0.12
    1,2-dimethoxyethane 4.99
    ethyl orthosilicate 0.4
    tributyl phosphate 0.54
    diacetone alcohol 2.16
    N,N-dimethylaniline 0.32
    acrylonitrile 4.12
    aniline 1.05
    1,3-propanediol 7.36
    bromobenzene 0.35
    dibromomethane 1.48
    1,1,2,2-tetrachloroethane 3.86
    2-methyl-cyclohexyl acetate 0.7
    tetrabutyl urea 1.17
    diisobutyl methanol 0.08
    2-phenylethanol 1.34
    styrene 0.11
    dioctyl adipate 0.58
    dimethyl sulfate 5.19
    ethyl butyrate 0.75
    methyl lactate 6.03
    butyl lactate 2.03
    diethyl carbonate 0.56
    propanediol butyl ether 3.14
    triethyl orthoformate 0.57
    p-tert-butyltoluene 0.07
    methyl 4-tert-butylbenzoate 1.67
    morpholine 2.56
    tert-butylamine 0.07
    n-dodecanol 0.09
    dimethoxymethane 5.95
    ethylene carbonate 2.96
    cyrene 8.33
    2-ethoxyethyl acetate 1.31
    2-ethylhexyl acetate 0.46
    1,2,4-trichlorobenzene 0.92
    4-methylpyridine 2.72
    dibutyl ether 0.12
    2,6-dimethyl-4-heptanol 0.08
    DEF 3.56
    dimethyl isosorbide 5.64
    tetrachloroethylene 2.19
    eugenol 3.0
    triacetin 1.28
    span 80 2.19
    1,4-butanediol 2.02
    1,1-dichloroethane 0.81
    2-methyl-1-pentanol 0.49
    methyl formate 14.79
    2-methyl-1-butanol 0.79
    n-decane 0.01
    butyronitrile 1.68
    3,7-dimethyl-1-octanol 0.16
    1-chlorooctane 0.05
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 1.14
    tetrahydropyran 0.51
    tert-amyl methyl ether 0.12
    2,5,8-trioxanonane 4.4
    1-hexene 0.05
    2-isopropoxyethanol 1.93
    2,2,2-trifluoroethanol 5.74
    methyl butyrate 1.43

    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