(S)-1-(3-(((4-Amino-2,2-dioxido-1H-benzo(c)(1,2,6)thiadiazin-5-yl)oxy)methyl)piperidin-1-yl)-3-methylbutan-1-one

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  • Identifiers

    CAS number
    1469426-64-9

    Molecular formula
    C18H26N4O4S

    SMILES
    CC(C)CC(=O)N1CCC[C@@H](C1)COC2=CC=CC3=C2C(=NS(=O)(=O)N3)N

    Safety labels

  • Odor profile

    Fragrance
    Odorless 64.65%
    Roasted 27.81%
    Cooling 27.41%
    Savory 24.65%
    Popcorn 21.65%
    Cooked 20.15%
    Meaty 20.04%
    Nutty 19.55%
    Mint 17.51%
    Animal 16.04%

     

    Flavor
    Bitter 85.01%
    Odorless 23.92%
    Bland 20.92%
    Cedarleaf 20.1%
    Nitrile 18.57%
    Lovage 18.46%
    Sweet-like 18.32%
    Taco 18.25%
    Parsley 18.06%
    Heather 18.04%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    8.02 (weak base)

    Molecular weight
    394.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    957°C

    Flash point

    • 262.36 ˚C est.

    Solubility expt.

    • Soluble
    • Soluble (in ethanol)

  • Synonyms

    • (S)-1-(3-(((4-amino-2,2-dioxido-1H-benzo[c][1,2,6]thiadiazin-5-yl)oxy)methyl)piperidin-1-yl)-3-methylbutan-1-one
    • (S)-1-(3-(((4-Amino-2,2-dioxido-1H-benzo(c)(1,2,6)thiadiazin-5-yl)oxy)methyl)piperidin-1-yl)-3-methylbutan-1-one
    • (S)-1-[3-[[(4-Amino-2,2-dioxido-1H-benzo[c][1,2,6]thiadiazin-5-yl)oxy]methyl]piperidin-1-yl]-3-methylbutan-1-one
    • RefChem:407764
    • Fema No. 4802
    • V9L4W5BQC7
    • UNII-V9L4W5BQC7
    • 1469426-64-9
    • 1-((3S)-3-(((4-Amino-2,2-dioxido-1H-2,1,3-benzothiadiazin-5-yl)oxy)methyl)-1-piperidinyl)-3-methyl-1-butanone
    • 1-(3-(((4-Amino-2,2-dioxido-1H-benzo(C)(1,2,6)thiadiazin-5-yl)oxy)methyl)piperidin-1-yl)-3-methylbutan-1-one, (S)-
    • SCHEMBL15569058
    • DTXSID601019553
    • 4-Amino-5-{[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]methoxy}-2lambda~6~,1,3-benzothiadiazine-2,2(1H)-dione
    • 1469426-64-9

  • Applications

    For (S)-1-(3-(((4-Amino-2,2-dioxido-1H-benzo(c)(1,2,6)thiadiazin-5-yl)oxy)methyl)piperidin-1-yl)-3-methylbutan-1-one) (CAS number: 1469426-64-9), this compound serves as a useful chiral intermediate and building block for pharmaceutical synthesis, commonly used as an API intermediate or in the preparation of derivatives based on the piperidine motif and the benzo(c)(1,2,6)thiadiazin framework; in medicinal chemistry and drug discovery it is viewed as a scaffold enabling stereoselective assembly of complex molecules; it may be employed in laboratory-scale and pilot-scale synthesis to support drug discovery programs; it can also function as a reference structural motif in compounds bearing the benzo(c)(1,2,6)thiadiazin and piperidine units, and may be evaluated in organic synthesis and development work.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.72
    methanol 16.95
    isopropanol 2.01
    water 0.54
    ethyl acetate 1.68
    n-propanol 4.25
    acetone 11.41
    n-butanol 3.29
    acetonitrile 4.76
    DMF 32.63
    toluene 1.02
    isobutanol 2.28
    1,4-dioxane 2.12
    methyl acetate 2.58
    THF 7.2
    2-butanone 7.28
    n-pentanol 2.27
    sec-butanol 1.79
    n-hexane 0.01
    ethylene glycol 5.67
    NMP 44.62
    cyclohexane 0.04
    DMSO 47.54
    n-butyl acetate 1.82
    n-octanol 0.44
    chloroform 18.01
    n-propyl acetate 1.86
    acetic acid 37.7
    dichloromethane 16.65
    cyclohexanone 13.2
    propylene glycol 10.17
    isopropyl acetate 1.09
    DMAc 36.41
    2-ethoxyethanol 10.07
    isopentanol 2.14
    n-heptane 0.02
    ethyl formate 6.12
    1,2-dichloroethane 7.33
    n-hexanol 1.09
    2-methoxyethanol 24.37
    isobutyl acetate 1.21
    tetrachloromethane 1.11
    n-pentyl acetate 1.97
    transcutol 13.57
    n-heptanol 0.92
    ethylbenzene 0.28
    MIBK 2.31
    2-propoxyethanol 8.82
    tert-butanol 1.03
    MTBE 0.23
    2-butoxyethanol 5.81
    propionic acid 8.76
    o-xylene 0.59
    formic acid 41.9
    diethyl ether 0.41
    m-xylene 0.66
    p-xylene 0.53
    chlorobenzene 2.65
    dimethyl carbonate 2.79
    n-octane 0.01
    formamide 40.86
    cyclopentanone 19.2
    2-pentanone 4.38
    anisole 0.8
    cyclopentyl methyl ether 1.16
    gamma-butyrolactone 19.24
    1-methoxy-2-propanol 11.24
    pyridine 8.88
    3-pentanone 2.84
    furfural 30.8
    n-dodecane 0.01
    diethylene glycol 13.64
    diisopropyl ether 0.09
    tert-amyl alcohol 1.01
    acetylacetone 7.08
    n-hexadecane 0.01
    acetophenone 3.4
    methyl propionate 2.76
    isopentyl acetate 1.71
    trichloroethylene 30.47
    n-nonanol 0.5
    cyclohexanol 1.65
    benzyl alcohol 4.47
    2-ethylhexanol 0.59
    isooctanol 0.7
    dipropyl ether 0.32
    1,2-dichlorobenzene 2.57
    ethyl lactate 4.1
    propylene carbonate 9.91
    n-methylformamide 23.04
    2-pentanol 0.8
    n-pentane 0.02
    1-propoxy-2-propanol 4.47
    1-methoxy-2-propyl acetate 3.64
    2-(2-methoxypropoxy) propanol 6.31
    mesitylene 0.32
    ε-caprolactone 9.22
    p-cymene 0.35
    epichlorohydrin 18.53
    1,1,1-trichloroethane 3.98
    2-aminoethanol 10.56
    morpholine-4-carbaldehyde 22.2
    sulfolane 40.29
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 1.91
    n-hexyl acetate 1.56
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 7.33
    sec-butyl acetate 0.82
    tert-butyl acetate 1.1
    decalin 0.02
    glycerin 21.95
    diglyme 9.92
    acrylic acid 14.99
    isopropyl myristate 0.55
    n-butyric acid 9.72
    acetyl acetate 2.35
    di(2-ethylhexyl) phthalate 2.8
    ethyl propionate 1.15
    nitromethane 36.54
    1,2-diethoxyethane 1.27
    benzonitrile 5.36
    trioctyl phosphate 1.39
    1-bromopropane 1.32
    gamma-valerolactone 35.28
    n-decanol 0.36
    triethyl phosphate 1.32
    4-methyl-2-pentanol 0.52
    propionitrile 3.14
    vinylene carbonate 12.52
    1,1,2-trichlorotrifluoroethane 41.97
    DMS 2.46
    cumene 0.21
    2-octanol 0.4
    2-hexanone 2.79
    octyl acetate 0.98
    limonene 0.37
    1,2-dimethoxyethane 5.52
    ethyl orthosilicate 0.95
    tributyl phosphate 1.68
    diacetone alcohol 5.62
    N,N-dimethylaniline 0.7
    acrylonitrile 7.81
    aniline 3.17
    1,3-propanediol 12.19
    bromobenzene 2.01
    dibromomethane 6.77
    1,1,2,2-tetrachloroethane 16.38
    2-methyl-cyclohexyl acetate 2.0
    tetrabutyl urea 2.77
    diisobutyl methanol 0.29
    2-phenylethanol 3.72
    styrene 0.38
    dioctyl adipate 1.78
    dimethyl sulfate 8.68
    ethyl butyrate 1.38
    methyl lactate 9.24
    butyl lactate 4.65
    diethyl carbonate 1.15
    propanediol butyl ether 6.71
    triethyl orthoformate 1.1
    p-tert-butyltoluene 0.27
    methyl 4-tert-butylbenzoate 4.43
    morpholine 4.46
    tert-butylamine 0.26
    n-dodecanol 0.25
    dimethoxymethane 7.18
    ethylene carbonate 7.42
    cyrene 15.78
    2-ethoxyethyl acetate 4.01
    2-ethylhexyl acetate 1.23
    1,2,4-trichlorobenzene 4.06
    4-methylpyridine 5.82
    dibutyl ether 0.24
    2,6-dimethyl-4-heptanol 0.29
    DEF 4.79
    dimethyl isosorbide 10.97
    tetrachloroethylene 9.15
    eugenol 6.76
    triacetin 4.33
    span 80 5.52
    1,4-butanediol 5.72
    1,1-dichloroethane 4.17
    2-methyl-1-pentanol 1.7
    methyl formate 16.59
    2-methyl-1-butanol 2.28
    n-decane 0.02
    butyronitrile 3.27
    3,7-dimethyl-1-octanol 0.51
    1-chlorooctane 0.14
    1-chlorotetradecane 0.07
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.02
    cyclooctane 0.01
    cyclopentanol 3.14
    tetrahydropyran 1.32
    tert-amyl methyl ether 0.3
    2,5,8-trioxanonane 8.23
    1-hexene 0.11
    2-isopropoxyethanol 4.22
    2,2,2-trifluoroethanol 17.01
    methyl butyrate 2.31

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
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Rinse-off products applied to the hair with some hand contact
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Category 2
Products applied to the axillae
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Leave-on products applied to the hair with some hand contact
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Category 3
Products applied to the face/body using fingertips
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Products with significant anogenital exposure
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Category 4
Products related to fine fragrance
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Products with body and hand exposure, primarily rinse off
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Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
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Household care products with mostly hand contact
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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
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Category 5D
Baby Creams, baby Oils and baby talc
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Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
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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
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