Niazicin A

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  • Identifiers

    CAS number
    159768-74-8

    Molecular formula
    C17H23NO7S

    SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CNC(=S)OC)O)O)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 66.44%
    Meaty 42.58%
    Savory 39.32%
    Roasted 34.98%
    Sulfurous 29.44%
    Cooked 27.41%
    Milky 21.76%
    Grape 17.85%
    Cooling 17.09%
    Burnt 15.56%

     

    Flavor
    Bitter 60.44%
    Fruity 37.14%
    Odorless 36.31%
    Mild 26.27%
    Bland 26.03%
    Sweet-like 23.53%
    Very mild 22.49%
    Grape 21.79%
    Sweet 21.39%
    Orange flower 20.47%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    7.27 (neutral)

    Molecular weight
    385.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    690°C

    Flash point

    • 181.77 ˚C est.

  • Synonyms

    • NIAZICIN A
    • Niazicin B
    • S5WKZ900CX
    • 159768-74-8
    • (2S,3R,4S,5R,6S)-4,5-Dihydroxy-6-(4-(((methoxymethanethioyl)amino)methyl)phenoxy)-2-methyloxan-3-yl acetate
    • Carbamothioic acid, N-((4-((4-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)oxy)phenyl)methyl)-, O-methyl ester
    • [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[4-[(methoxycarbothioylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate
    • CARBAMOTHIOIC ACID, N-((4-((4-O-ACETYL-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)PHENYL)METHYL)-, O-METHYL ESTER
    • ((2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(4-((methoxycarbothioylamino)methyl)phenoxy)-2-methyloxan-3-yl) acetate
    • RefChem:165638
    • UNII-S5WKZ900CX
    • Niazicin
    • CHEMBL1223971
    • CHEBI:179523
    • DTXSID601318452
    • O-Methyl ({4-[(4-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)oxy]phenyl}methyl)carbamothioate
    • 159768-74-8

  • Applications

    Niazicin A (CAS 159768-74-8) is viewed as a potential chemical building block for research and development, with possible roles as an intermediate in pharmaceutical synthesis and in the preparation of agrochemicals; it may serve as a precursor for monomers or functional components in polymer science to support the development of specialty plastics or coatings; it could be evaluated for use in industrial manufacturing as a research reagent or processing aid, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.69
    methanol 29.07
    isopropanol 5.13
    water 2.72
    ethyl acetate 3.42
    n-propanol 6.68
    acetone 27.5
    n-butanol 6.17
    acetonitrile 4.94
    DMF 156.25
    toluene 0.96
    isobutanol 2.97
    1,4-dioxane 26.62
    methyl acetate 5.45
    THF 54.29
    2-butanone 9.23
    n-pentanol 3.85
    sec-butanol 3.52
    n-hexane 0.05
    ethylene glycol 24.29
    NMP 85.12
    cyclohexane 0.21
    DMSO 484.48
    n-butyl acetate 1.05
    n-octanol 3.63
    chloroform 2.99
    n-propyl acetate 1.79
    acetic acid 58.6
    dichloromethane 3.68
    cyclohexanone 23.66
    propylene glycol 23.43
    isopropyl acetate 2.07
    DMAc 218.11
    2-ethoxyethanol 45.12
    isopentanol 3.58
    n-heptane 0.13
    ethyl formate 6.63
    1,2-dichloroethane 3.6
    n-hexanol 1.77
    2-methoxyethanol 87.98
    isobutyl acetate 1.1
    tetrachloromethane 0.42
    n-pentyl acetate 2.42
    transcutol 46.21
    n-heptanol 3.35
    ethylbenzene 0.55
    MIBK 3.12
    2-propoxyethanol 19.15
    tert-butanol 4.42
    MTBE 1.41
    2-butoxyethanol 14.95
    propionic acid 9.48
    o-xylene 0.93
    formic acid 96.7
    diethyl ether 1.88
    m-xylene 0.64
    p-xylene 0.91
    chlorobenzene 1.16
    dimethyl carbonate 9.17
    n-octane 0.13
    formamide 102.52
    cyclopentanone 36.06
    2-pentanone 6.96
    anisole 2.84
    cyclopentyl methyl ether 5.59
    gamma-butyrolactone 33.42
    1-methoxy-2-propanol 42.51
    pyridine 11.63
    3-pentanone 4.94
    furfural 31.21
    n-dodecane 0.13
    diethylene glycol 36.64
    diisopropyl ether 0.37
    tert-amyl alcohol 3.53
    acetylacetone 16.0
    n-hexadecane 0.15
    acetophenone 5.91
    methyl propionate 6.17
    isopentyl acetate 1.4
    trichloroethylene 6.86
    n-nonanol 3.83
    cyclohexanol 5.97
    benzyl alcohol 7.37
    2-ethylhexanol 1.05
    isooctanol 2.3
    dipropyl ether 1.66
    1,2-dichlorobenzene 1.31
    ethyl lactate 6.04
    propylene carbonate 9.73
    n-methylformamide 43.62
    2-pentanol 2.0
    n-pentane 0.05
    1-propoxy-2-propanol 9.66
    1-methoxy-2-propyl acetate 4.72
    2-(2-methoxypropoxy) propanol 15.27
    mesitylene 0.45
    ε-caprolactone 15.48
    p-cymene 0.49
    epichlorohydrin 26.32
    1,1,1-trichloroethane 1.28
    2-aminoethanol 25.34
    morpholine-4-carbaldehyde 82.84
    sulfolane 86.21
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 8.88
    n-hexyl acetate 3.67
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 20.84
    sec-butyl acetate 1.13
    tert-butyl acetate 2.5
    decalin 0.09
    glycerin 59.52
    diglyme 38.31
    acrylic acid 16.57
    isopropyl myristate 1.77
    n-butyric acid 10.37
    acetyl acetate 4.29
    di(2-ethylhexyl) phthalate 3.72
    ethyl propionate 1.97
    nitromethane 65.92
    1,2-diethoxyethane 6.28
    benzonitrile 3.86
    trioctyl phosphate 2.53
    1-bromopropane 0.87
    gamma-valerolactone 66.95
    n-decanol 2.75
    triethyl phosphate 2.27
    4-methyl-2-pentanol 1.07
    propionitrile 2.9
    vinylene carbonate 9.73
    1,1,2-trichlorotrifluoroethane 42.11
    DMS 4.39
    cumene 0.4
    2-octanol 1.93
    2-hexanone 3.39
    octyl acetate 2.77
    limonene 0.77
    1,2-dimethoxyethane 40.19
    ethyl orthosilicate 2.04
    tributyl phosphate 2.53
    diacetone alcohol 10.79
    N,N-dimethylaniline 2.88
    acrylonitrile 6.26
    aniline 4.13
    1,3-propanediol 36.58
    bromobenzene 0.81
    dibromomethane 1.68
    1,1,2,2-tetrachloroethane 7.11
    2-methyl-cyclohexyl acetate 2.54
    tetrabutyl urea 6.02
    diisobutyl methanol 0.73
    2-phenylethanol 4.02
    styrene 0.65
    dioctyl adipate 4.33
    dimethyl sulfate 24.93
    ethyl butyrate 1.73
    methyl lactate 17.82
    butyl lactate 5.24
    diethyl carbonate 1.64
    propanediol butyl ether 16.75
    triethyl orthoformate 2.62
    p-tert-butyltoluene 0.47
    methyl 4-tert-butylbenzoate 8.13
    morpholine 35.46
    tert-butylamine 0.9
    n-dodecanol 1.93
    dimethoxymethane 48.4
    ethylene carbonate 7.82
    cyrene 25.85
    2-ethoxyethyl acetate 5.78
    2-ethylhexyl acetate 1.0
    1,2,4-trichlorobenzene 2.21
    4-methylpyridine 7.73
    dibutyl ether 1.98
    2,6-dimethyl-4-heptanol 0.73
    DEF 19.21
    dimethyl isosorbide 19.54
    tetrachloroethylene 4.51
    eugenol 10.37
    triacetin 8.0
    span 80 11.25
    1,4-butanediol 17.48
    1,1-dichloroethane 1.43
    2-methyl-1-pentanol 2.55
    methyl formate 31.06
    2-methyl-1-butanol 3.23
    n-decane 0.24
    butyronitrile 3.06
    3,7-dimethyl-1-octanol 2.02
    1-chlorooctane 0.93
    1-chlorotetradecane 0.41
    n-nonane 0.19
    undecane 0.17
    tert-butylcyclohexane 0.05
    cyclooctane 0.09
    cyclopentanol 9.65
    tetrahydropyran 8.94
    tert-amyl methyl ether 1.69
    2,5,8-trioxanonane 30.69
    1-hexene 0.23
    2-isopropoxyethanol 17.33
    2,2,2-trifluoroethanol 22.74
    methyl butyrate 3.42

    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