1-[(3S)-3-Amino-3-carboxypropyl]pyridin-1-ium-3-carboxylate

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  • Identifiers

    CAS number
    19701-79-2

    Molecular formula
    C10H12N2O4

    SMILES
    C1=CC(=C[N+](=C1)CC[C@@H](C(=O)O)N)C(=O)[O-]

    Safety labels

  • Odor profile

    Fragrance
    Odorless 70.19%
    Savory 32.57%
    Sweet 29.92%
    Milky 24.1%
    Bitter 23.57%
    Cooked 20.76%
    Meaty 19.76%
    Cocoa 16.88%
    Grape 16.72%
    Burnt 16.45%

     

    Flavor
    Odorless 64.07%
    Bitter 49.9%
    Mild 37.74%
    Bland 30.03%
    Very mild 24.41%
    Faint 24.01%
    Sweet-like 22.23%
    Yeast 21.71%
    Nitrile 21.05%
    Orange flower 20.11%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -2.1

    pKa est.
    3.92 (weak acid)

    Molecular weight
    224.21 g/mol

    Flash point

    • 200.74 ˚C est.

  • Synonyms

    • DTXSID201162223
    • Pyridinium, 1-[(3S)-3-amino-3-carboxypropyl]-3-carboxy-, inner salt
    • 19701-79-2
    • 1-[(3S)-3-Amino-3-carboxypropyl]pyridin-1-ium-3-carboxylate
    • 19701-79-2

  • Applications

    1-[(3S)-3-Amino-3-carboxypropyl]pyridin-1-ium-3-carboxylate (CAS 19701-79-2) is primarily used as an intermediate and a chiral building block in pharmaceutical synthesis, enabling the construction of amino-acid–derived drug scaffolds. It may serve as a ligand or an organocatalyst in asymmetric synthesis due to its chiral amino acid moiety and the pyridinium framework. In peptide and peptidomimetic chemistry, the compound functions as a protected amino acid derivative suitable for coupling and sequence elaboration. The pyridinium carboxylate salt form also makes it suitable for use in ion-based catalytic systems or as a phase-transfer catalyst in organic synthesis. Additionally, it can be evaluated as a functional monomer or modifier for advanced polymers and coatings, enabling incorporation of the chiral and ionic features.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.05
    methanol 0.24
    isopropanol 0.04
    water 8.73
    ethyl acetate 0.15
    n-propanol 0.03
    acetone 0.07
    n-butanol 0.04
    acetonitrile 0.04
    DMF 1.89
    toluene 0.18
    isobutanol 0.04
    1,4-dioxane 0.1
    methyl acetate 0.06
    THF 0.26
    2-butanone 0.09
    n-pentanol 0.06
    sec-butanol 0.05
    n-hexane 0.03
    ethylene glycol 1.7
    NMP 24.82
    cyclohexane 0.05
    DMSO 10.1
    n-butyl acetate 0.14
    n-octanol 0.02
    chloroform 0.04
    n-propyl acetate 0.07
    acetic acid 2.7
    dichloromethane 0.06
    cyclohexanone 0.49
    propylene glycol 0.82
    isopropyl acetate 0.15
    DMAc 10.14
    2-ethoxyethanol 1.06
    isopentanol 0.1
    n-heptane 0.05
    ethyl formate 0.15
    1,2-dichloroethane 0.07
    n-hexanol 0.14
    2-methoxyethanol 2.35
    isobutyl acetate 0.04
    tetrachloromethane 0.06
    n-pentyl acetate 0.06
    transcutol 2.46
    n-heptanol 0.09
    ethylbenzene 0.14
    MIBK 0.18
    2-propoxyethanol 1.3
    tert-butanol 0.21
    MTBE 0.05
    2-butoxyethanol 0.53
    propionic acid 0.38
    o-xylene 0.47
    formic acid 33.34
    diethyl ether 0.03
    m-xylene 0.35
    p-xylene 0.2
    chlorobenzene 0.06
    dimethyl carbonate 0.51
    n-octane 0.01
    formamide 17.89
    cyclopentanone 0.55
    2-pentanone 0.12
    anisole 0.17
    cyclopentyl methyl ether 0.33
    gamma-butyrolactone 1.16
    1-methoxy-2-propanol 1.5
    pyridine 0.29
    3-pentanone 0.17
    furfural 3.73
    n-dodecane 0.01
    diethylene glycol 6.35
    diisopropyl ether 0.06
    tert-amyl alcohol 0.27
    acetylacetone 0.7
    n-hexadecane 0.01
    acetophenone 0.53
    methyl propionate 0.27
    isopentyl acetate 0.21
    trichloroethylene 0.16
    n-nonanol 0.03
    cyclohexanol 0.24
    benzyl alcohol 0.39
    2-ethylhexanol 0.15
    isooctanol 0.1
    dipropyl ether 0.15
    1,2-dichlorobenzene 0.13
    ethyl lactate 0.6
    propylene carbonate 0.87
    n-methylformamide 0.82
    2-pentanol 0.06
    n-pentane 0.02
    1-propoxy-2-propanol 0.82
    1-methoxy-2-propyl acetate 0.86
    2-(2-methoxypropoxy) propanol 1.65
    mesitylene 0.32
    ε-caprolactone 0.61
    p-cymene 0.22
    epichlorohydrin 0.34
    1,1,1-trichloroethane 0.05
    2-aminoethanol 0.87
    morpholine-4-carbaldehyde 6.1
    sulfolane 10.77
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 0.15
    n-hexyl acetate 0.05
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 1.31
    sec-butyl acetate 0.08
    tert-butyl acetate 0.29
    decalin 0.04
    glycerin 9.96
    diglyme 2.3
    acrylic acid 1.28
    isopropyl myristate 0.05
    n-butyric acid 0.44
    acetyl acetate 0.28
    di(2-ethylhexyl) phthalate 0.24
    ethyl propionate 0.16
    nitromethane 1.62
    1,2-diethoxyethane 0.12
    benzonitrile 0.16
    trioctyl phosphate 0.12
    1-bromopropane 0.02
    gamma-valerolactone 2.2
    n-decanol 0.03
    triethyl phosphate 0.46
    4-methyl-2-pentanol 0.1
    propionitrile 0.04
    vinylene carbonate 0.73
    1,1,2-trichlorotrifluoroethane 4.43
    DMS 0.29
    cumene 0.15
    2-octanol 0.04
    2-hexanone 0.08
    octyl acetate 0.06
    limonene 0.23
    1,2-dimethoxyethane 0.71
    ethyl orthosilicate 0.39
    tributyl phosphate 0.15
    diacetone alcohol 1.75
    N,N-dimethylaniline 0.45
    acrylonitrile 0.11
    aniline 0.34
    1,3-propanediol 0.77
    bromobenzene 0.06
    dibromomethane 0.04
    1,1,2,2-tetrachloroethane 0.21
    2-methyl-cyclohexyl acetate 0.33
    tetrabutyl urea 0.35
    diisobutyl methanol 0.19
    2-phenylethanol 0.45
    styrene 0.1
    dioctyl adipate 0.12
    dimethyl sulfate 3.01
    ethyl butyrate 0.23
    methyl lactate 2.05
    butyl lactate 0.33
    diethyl carbonate 0.21
    propanediol butyl ether 0.63
    triethyl orthoformate 0.33
    p-tert-butyltoluene 0.22
    methyl 4-tert-butylbenzoate 0.97
    morpholine 0.18
    tert-butylamine 0.09
    n-dodecanol 0.03
    dimethoxymethane 0.71
    ethylene carbonate 0.39
    cyrene 5.15
    2-ethoxyethyl acetate 0.17
    2-ethylhexyl acetate 0.15
    1,2,4-trichlorobenzene 0.21
    4-methylpyridine 0.25
    dibutyl ether 0.02
    2,6-dimethyl-4-heptanol 0.19
    DEF 0.71
    dimethyl isosorbide 3.94
    tetrachloroethylene 0.31
    eugenol 1.2
    triacetin 0.4
    span 80 0.9
    1,4-butanediol 0.4
    1,1-dichloroethane 0.02
    2-methyl-1-pentanol 0.12
    methyl formate 0.68
    2-methyl-1-butanol 0.09
    n-decane 0.01
    butyronitrile 0.03
    3,7-dimethyl-1-octanol 0.05
    1-chlorooctane 0.01
    1-chlorotetradecane 0.01
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.03
    cyclooctane 0.04
    cyclopentanol 0.21
    tetrahydropyran 0.05
    tert-amyl methyl ether 0.14
    2,5,8-trioxanonane 3.06
    1-hexene 0.04
    2-isopropoxyethanol 0.53
    2,2,2-trifluoroethanol 3.41
    methyl butyrate 0.19

    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