Thiamine monophosphate chloride dihydrate

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  • Identifiers

    CAS number
    273724-21-3

    Molecular formula
    C12H22ClN4O6PS

    SMILES
    CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O.O.O.[Cl-]

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 61.21%
    Meaty 36.06%
    Roasted 35.6%
    Savory 28.38%
    Cooked 26.53%
    Nutty 24.93%
    Fatty 21.98%
    Milky 19.54%
    Grape 18.8%
    Beefy 17.35%

     

    Flavor
    Bitter 60.06%
    Odorless 53.98%
    Mild 37.55%
    Bland 31.06%
    Sweet-like 21.63%
    Yeast 20.75%
    Very mild 20.52%
    Cooked beef juice 20.16%
    Bread crust 20.16%
    Scallion 20.1%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    6.84 (neutral)

    Molecular weight
    416.82 g/mol

    Flash point

    • 308.42 ˚C est.

  • Synonyms

    • Thiamine monophosphate chloride dihydrate
    • Thiamine monophosphate dihydrate
    • Monophosphothiamine dihydrate
    • J75F6GA5EP
    • 3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-thiazolium chloride dihydrate
    • Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-, chloride, dihydrate
    • Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-, chloride, hydrate (1:1:2)
    • RefChem:203275
    • 878-479-8
    • 273724-21-3
    • Sineurina
    • 3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)thiazol-3-ium chloride dihydrate
    • Thiamine monophosphate (chloride) (dihydrate)
    • Aneurine monophosphate chloride
    • 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-thiazolium Chloride Hydrate (1:1:2); Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-, chloride, dihydrate (9CI); Thiamine Monophosphate Dihydrate
    • UNII-J75F6GA5EP
    • 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;chloride;dihydrate
    • orb1302445
    • SCHEMBL17768676
    • DTXSID501036039
    • Thiaminemonophosphatechloridedihydrate
    • MFCD00150731
    • AKOS040758630
    • Thiamine monophosphate chloride (dihydrate)
    • G12404
    • 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyldihydrogenphosphate;chloride;dihydrate
    • 273724-21-3

  • Applications

    Thiamine monophosphate chloride dihydrate (CAS 273724-21-3) is principally used as a chemical intermediate and research reagent in pharmaceutical and biotech contexts; it provides a water-soluble thiamine monophosphate salt that can be used in the synthesis of thiamine-derived intermediates and related drug substances. In biochemical research, it serves as a substrate or reagent for studies on thiamine-dependent enzymes and phosphorylation-related processes. It may be used in formulation development for nutraceuticals or cell culture media where thiamine phosphate species are relevant, and as a practical standard or analytical reference for methods measuring thiamine phosphate-containing compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.32
    methanol 1.21
    isopropanol 0.21
    water 3.5
    ethyl acetate 0.25
    n-propanol 0.27
    acetone 0.31
    n-butanol 0.28
    acetonitrile 0.12
    DMF 4.4
    toluene 0.1
    isobutanol 0.2
    1,4-dioxane 0.29
    methyl acetate 0.21
    THF 1.7
    2-butanone 0.37
    n-pentanol 0.16
    sec-butanol 0.27
    n-hexane 0.02
    ethylene glycol 1.78
    NMP 24.7
    cyclohexane 0.04
    DMSO 13.66
    n-butyl acetate 0.32
    n-octanol 0.07
    chloroform 0.44
    n-propyl acetate 0.16
    acetic acid 3.33
    dichloromethane 0.42
    cyclohexanone 1.06
    propylene glycol 1.95
    isopropyl acetate 0.23
    DMAc 11.86
    2-ethoxyethanol 2.18
    isopentanol 0.31
    n-heptane 0.04
    ethyl formate 0.53
    1,2-dichloroethane 0.23
    n-hexanol 0.28
    2-methoxyethanol 6.92
    isobutyl acetate 0.09
    tetrachloromethane 0.21
    n-pentyl acetate 0.21
    transcutol 2.47
    n-heptanol 0.24
    ethylbenzene 0.05
    MIBK 0.33
    2-propoxyethanol 2.74
    tert-butanol 0.36
    MTBE 0.09
    2-butoxyethanol 1.56
    propionic acid 0.9
    o-xylene 0.15
    formic acid 17.45
    diethyl ether 0.1
    m-xylene 0.11
    p-xylene 0.08
    chlorobenzene 0.1
    dimethyl carbonate 0.8
    n-octane 0.01
    formamide 17.52
    cyclopentanone 2.48
    2-pentanone 0.35
    anisole 0.14
    cyclopentyl methyl ether 0.53
    gamma-butyrolactone 3.39
    1-methoxy-2-propanol 3.3
    pyridine 0.55
    3-pentanone 0.34
    furfural 6.92
    n-dodecane 0.01
    diethylene glycol 7.23
    diisopropyl ether 0.06
    tert-amyl alcohol 0.5
    acetylacetone 0.88
    n-hexadecane 0.01
    acetophenone 0.44
    methyl propionate 0.42
    isopentyl acetate 0.37
    trichloroethylene 0.61
    n-nonanol 0.09
    cyclohexanol 0.41
    benzyl alcohol 0.37
    2-ethylhexanol 0.21
    isooctanol 0.21
    dipropyl ether 0.21
    1,2-dichlorobenzene 0.17
    ethyl lactate 0.85
    propylene carbonate 1.87
    n-methylformamide 2.64
    2-pentanol 0.19
    n-pentane 0.02
    1-propoxy-2-propanol 1.63
    1-methoxy-2-propyl acetate 0.99
    2-(2-methoxypropoxy) propanol 1.82
    mesitylene 0.1
    ε-caprolactone 1.15
    p-cymene 0.12
    epichlorohydrin 1.44
    1,1,1-trichloroethane 0.22
    2-aminoethanol 2.02
    morpholine-4-carbaldehyde 6.73
    sulfolane 15.78
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 0.57
    n-hexyl acetate 0.15
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 1.59
    sec-butyl acetate 0.13
    tert-butyl acetate 0.37
    decalin 0.02
    glycerin 14.25
    diglyme 3.32
    acrylic acid 1.88
    isopropyl myristate 0.08
    n-butyric acid 1.15
    acetyl acetate 0.35
    di(2-ethylhexyl) phthalate 0.35
    ethyl propionate 0.22
    nitromethane 3.34
    1,2-diethoxyethane 0.21
    benzonitrile 0.23
    trioctyl phosphate 0.21
    1-bromopropane 0.1
    gamma-valerolactone 5.25
    n-decanol 0.07
    triethyl phosphate 0.62
    4-methyl-2-pentanol 0.16
    propionitrile 0.13
    vinylene carbonate 1.43
    1,1,2-trichlorotrifluoroethane 9.5
    DMS 0.34
    cumene 0.05
    2-octanol 0.12
    2-hexanone 0.21
    octyl acetate 0.12
    limonene 0.15
    1,2-dimethoxyethane 1.62
    ethyl orthosilicate 0.54
    tributyl phosphate 0.25
    diacetone alcohol 1.79
    N,N-dimethylaniline 0.22
    acrylonitrile 0.28
    aniline 0.37
    1,3-propanediol 2.45
    bromobenzene 0.09
    dibromomethane 0.24
    1,1,2,2-tetrachloroethane 0.77
    2-methyl-cyclohexyl acetate 0.46
    tetrabutyl urea 0.49
    diisobutyl methanol 0.17
    2-phenylethanol 0.45
    styrene 0.04
    dioctyl adipate 0.17
    dimethyl sulfate 4.25
    ethyl butyrate 0.37
    methyl lactate 2.95
    butyl lactate 0.92
    diethyl carbonate 0.34
    propanediol butyl ether 1.28
    triethyl orthoformate 0.56
    p-tert-butyltoluene 0.11
    methyl 4-tert-butylbenzoate 1.17
    morpholine 0.59
    tert-butylamine 0.13
    n-dodecanol 0.06
    dimethoxymethane 1.84
    ethylene carbonate 0.86
    cyrene 4.88
    2-ethoxyethyl acetate 0.42
    2-ethylhexyl acetate 0.29
    1,2,4-trichlorobenzene 0.31
    4-methylpyridine 0.38
    dibutyl ether 0.06
    2,6-dimethyl-4-heptanol 0.17
    DEF 0.98
    dimethyl isosorbide 4.5
    tetrachloroethylene 0.72
    eugenol 1.57
    triacetin 0.5
    span 80 1.0
    1,4-butanediol 0.82
    1,1-dichloroethane 0.13
    2-methyl-1-pentanol 0.22
    methyl formate 1.8
    2-methyl-1-butanol 0.33
    n-decane 0.01
    butyronitrile 0.15
    3,7-dimethyl-1-octanol 0.1
    1-chlorooctane 0.03
    1-chlorotetradecane 0.01
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 0.76
    tetrahydropyran 0.19
    tert-amyl methyl ether 0.21
    2,5,8-trioxanonane 2.91
    1-hexene 0.03
    2-isopropoxyethanol 0.85
    2,2,2-trifluoroethanol 4.33
    methyl butyrate 0.34

    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
 No restriction Category 10A
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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