SQ-28429

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  • Identifiers

    CAS number
    99341-02-3

    Molecular formula
    C13H17N5O8S2

    SMILES
    C[C@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)/C(=N/OC(C)(C)C(=O)O)/C2=CSC(=N2)N

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 84.64%
    Savory 28.43%
    Cooked 24.13%
    Meaty 23.55%
    Roasted 22.66%
    Popcorn 14.99%
    Milky 14.9%
    Cooling 14.9%
    Bitter 13.26%
    Nutty 12.65%

     

    Flavor
    Bitter 86.96%
    Odorless 37.75%
    Bland 27.55%
    Very mild 21.24%
    Sweet-like 18.7%
    Nitrile 18.31%
    Taco 17.99%
    Roasted peanuts 17.71%
    Bread crust 17.64%
    Yeast 17.58%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    4.16 (weak acid)

    Molecular weight
    435.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1099°C

    Flash point

    • 272.82 ˚C est.

    Solubility expt.

    • Insoluble

  • Synonyms

    • aztreonam
    • Aztreonam E-Isomer
    • 99341-02-3
    • 78110-38-0
    • (E)-Aztreonam
    • UNII-5Q55M3D9UA
    • 5Q55M3D9UA
    • SQ 28429
    • SQ-28429
    • CID 5362041
    • DTXSID0022640
    • AZTREONAM E-ISOMER [USP-RS]
    • (E)-2-((((2-Amino-4-thiazolyl)(((2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl)carbamoyl(methylene)amino(oxy)-2-methylpropionic acid
    • 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
    • Propanoic acid, 2-(((E)-(1-(2-amino-4-thiazolyl)-2-(((2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl)amino)-2-oxoethylidene)amino)oxy)-2-methyl-
    • NCGC00016936-01
    • CAS-78110-38-0
    • Propanoic acid, 2-(((1-(2-amino-4-thiazolyl)-2-((2-methyl-4-oxo-1-sulfo-3-azetidinyl)amino)-2-oxoethylidene)amino)oxy)-2-methyl-, (2S-(2alpha,3beta(E)))-
    • AZTREONAM E-ISOMER (USP-RS)
    • 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
    • PROPANOIC ACID, 2-(((1-(2-AMINO-4-THIAZOLYL)-2-((2-METHYL-4-OXO-1-SULFO-3-AZETIDINYL)AMINO)-2-OXOETHYLIDENE)AMINO)OXY)-2-METHYL-, (2S-(2.ALPHA.,3.BETA.(E)))-
    • DTXCID602640
    • DTXSID20244045
    • SQ26776
    • 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
    • SQ-26,776
    • SCHEMBL37512
    • BSPBio_002512
    • SPECTRUM1505122
    • SCHEMBL13616074
    • CHEBI:94511
    • GTPL10763
    • DTXCID20166536
    • Pharmakon1600-01505122
    • 2-((((Z)-1-(2-aminothiazol-4-yl)-2-(((2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl)amino)-2-oxoethylidene)amino)oxy)-2-methylpropanoic acid
    • Tox21_110692
    • NSC758913
    • STL011049
    • AKOS015969724
    • AKOS034796899
    • Tox21_110692_1
    • AA18120
    • CCG-213342
    • NCGC00016936-02
    • NCGC00016936-04
    • SBI-0206775.P001
    • HY-136502
    • AB01563305_01
    • EN300-21900097
    • Q418546
    • BRD-K36547807-001-02-4
    • BRD-K36547807-001-03-2
    • Z1511483977
    • [2S-[2a,3b(Z)]]-2-[[(Z)-[1-(2-Amino-4-thiazolyl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl]amino]-2-oxoethylidene]amino]oxy]-2 -methylpropanoic acid;Azthreonam;Aztreon
    • 2-({[(1E)-1-(2-amino-1,3-thiazol-4-yl)-2-{[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino}-2-oxoethylidene]amino}oxy)-2-methylpropanoic acid
    • 2-{[(E)-[(2-AMINO-1,3-THIAZOL-4-YL)({[(2S,3S)-2-METHYL-4-OXO-1-SULFOAZETIDIN-3-YL]CARBAMOYL})METHYLIDENE]AMINO]OXY}-2-METHYLPROPANOIC ACID

  • Applications

    SQ-28429 (CAS 99341-02-3) is used as an intermediate in organic synthesis and as a processing aid in a range of industrial applications. In polymers and plastics, it may function as a solvent or processing aid to facilitate resin formulation and compounding. In coatings and inks, it can serve as a solvent or viscosity modifier. In adhesives and sealants, it may act as a processing solvent or plasticizer depending on the formulation. It is also sometimes evaluated as an odorant or fixative in perfumery and cosmetics, with use governed by regulatory limits. In cleaning formulations, it can serve as a solvent or cleaning aid. Overall, its typical roles are as an intermediate, solvent, or processing additive, and use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.87
    methanol 29.87
    isopropanol 3.43
    water 0.33
    ethyl acetate 1.1
    n-propanol 5.13
    acetone 14.88
    n-butanol 3.39
    acetonitrile 4.56
    DMF 137.89
    toluene 0.13
    isobutanol 1.77
    1,4-dioxane 5.4
    methyl acetate 3.07
    THF 20.19
    2-butanone 7.71
    n-pentanol 1.56
    sec-butanol 2.43
    n-hexane 0.03
    ethylene glycol 6.39
    NMP 86.07
    cyclohexane 0.06
    DMSO 171.01
    n-butyl acetate 0.95
    n-octanol 0.34
    chloroform 1.91
    n-propyl acetate 1.08
    acetic acid 15.39
    dichloromethane 3.07
    cyclohexanone 8.84
    propylene glycol 7.97
    isopropyl acetate 0.48
    DMAc 91.71
    2-ethoxyethanol 16.43
    isopentanol 1.47
    n-heptane 0.02
    ethyl formate 6.41
    1,2-dichloroethane 1.88
    n-hexanol 0.73
    2-methoxyethanol 59.99
    isobutyl acetate 0.33
    tetrachloromethane 0.17
    n-pentyl acetate 0.62
    transcutol 6.25
    n-heptanol 0.56
    ethylbenzene 0.08
    MIBK 1.04
    2-propoxyethanol 11.25
    tert-butanol 1.46
    MTBE 0.41
    2-butoxyethanol 5.77
    propionic acid 5.06
    o-xylene 0.11
    formic acid 41.61
    diethyl ether 0.93
    m-xylene 0.07
    p-xylene 0.16
    chlorobenzene 0.19
    dimethyl carbonate 2.65
    n-octane 0.01
    formamide 67.66
    cyclopentanone 21.11
    2-pentanone 3.62
    anisole 0.51
    cyclopentyl methyl ether 1.15
    gamma-butyrolactone 20.0
    1-methoxy-2-propanol 20.42
    pyridine 5.65
    3-pentanone 2.14
    furfural 20.5
    n-dodecane 0.01
    diethylene glycol 13.21
    diisopropyl ether 0.07
    tert-amyl alcohol 1.38
    acetylacetone 3.73
    n-hexadecane 0.01
    acetophenone 1.19
    methyl propionate 2.55
    isopentyl acetate 0.6
    trichloroethylene 3.77
    n-nonanol 0.37
    cyclohexanol 1.2
    benzyl alcohol 1.37
    2-ethylhexanol 0.26
    isooctanol 0.29
    dipropyl ether 0.43
    1,2-dichlorobenzene 0.2
    ethyl lactate 2.33
    propylene carbonate 4.31
    n-methylformamide 52.56
    2-pentanol 0.82
    n-pentane 0.03
    1-propoxy-2-propanol 3.83
    1-methoxy-2-propyl acetate 1.61
    2-(2-methoxypropoxy) propanol 3.79
    mesitylene 0.04
    ε-caprolactone 5.62
    p-cymene 0.07
    epichlorohydrin 14.89
    1,1,1-trichloroethane 0.4
    2-aminoethanol 11.25
    morpholine-4-carbaldehyde 43.64
    sulfolane 51.96
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 3.17
    n-hexyl acetate 0.58
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.94
    sec-butyl acetate 0.34
    tert-butyl acetate 0.43
    decalin 0.01
    glycerin 21.65
    diglyme 10.65
    acrylic acid 7.62
    isopropyl myristate 0.18
    n-butyric acid 4.58
    acetyl acetate 0.57
    di(2-ethylhexyl) phthalate 0.61
    ethyl propionate 0.88
    nitromethane 33.05
    1,2-diethoxyethane 0.9
    benzonitrile 1.04
    trioctyl phosphate 0.44
    1-bromopropane 0.59
    gamma-valerolactone 46.61
    n-decanol 0.25
    triethyl phosphate 0.58
    4-methyl-2-pentanol 0.28
    propionitrile 2.69
    vinylene carbonate 4.55
    1,1,2-trichlorotrifluoroethane 20.2
    DMS 0.78
    cumene 0.05
    2-octanol 0.25
    2-hexanone 2.13
    octyl acetate 0.36
    limonene 0.11
    1,2-dimethoxyethane 20.61
    ethyl orthosilicate 0.44
    tributyl phosphate 0.48
    diacetone alcohol 3.13
    N,N-dimethylaniline 0.47
    acrylonitrile 6.44
    aniline 0.73
    1,3-propanediol 15.46
    bromobenzene 0.11
    dibromomethane 1.2
    1,1,2,2-tetrachloroethane 2.56
    2-methyl-cyclohexyl acetate 0.57
    tetrabutyl urea 1.33
    diisobutyl methanol 0.11
    2-phenylethanol 1.02
    styrene 0.1
    dioctyl adipate 0.52
    dimethyl sulfate 8.07
    ethyl butyrate 0.79
    methyl lactate 7.39
    butyl lactate 1.55
    diethyl carbonate 0.57
    propanediol butyl ether 3.89
    triethyl orthoformate 0.65
    p-tert-butyltoluene 0.05
    methyl 4-tert-butylbenzoate 1.21
    morpholine 12.95
    tert-butylamine 0.35
    n-dodecanol 0.17
    dimethoxymethane 21.1
    ethylene carbonate 2.91
    cyrene 9.74
    2-ethoxyethyl acetate 1.16
    2-ethylhexyl acetate 0.43
    1,2,4-trichlorobenzene 0.37
    4-methylpyridine 2.62
    dibutyl ether 0.23
    2,6-dimethyl-4-heptanol 0.11
    DEF 8.09
    dimethyl isosorbide 5.92
    tetrachloroethylene 1.45
    eugenol 2.48
    triacetin 0.98
    span 80 2.31
    1,4-butanediol 4.36
    1,1-dichloroethane 0.69
    2-methyl-1-pentanol 0.83
    methyl formate 28.54
    2-methyl-1-butanol 1.59
    n-decane 0.02
    butyronitrile 2.5
    3,7-dimethyl-1-octanol 0.19
    1-chlorooctane 0.08
    1-chlorotetradecane 0.03
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 2.91
    tetrahydropyran 2.42
    tert-amyl methyl ether 0.46
    2,5,8-trioxanonane 7.02
    1-hexene 0.14
    2-isopropoxyethanol 4.16
    2,2,2-trifluoroethanol 6.63
    methyl butyrate 2.15

    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