1H-Pyrrolo(2,3-f)quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-, sodium salt (1:2)

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  • Identifiers

    CAS number
    122628-50-6

    Molecular formula
    C14H4N2Na2O8

    SMILES
    C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)[O-])C(=O)[O-].[Na+].[Na+]

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 69.79%
    Burnt 26.1%
    Sweet 25.17%
    Caramellic 24.38%
    Winey 21.1%
    Nutty 20.83%
    Sour 19.71%
    Bitter 19.35%
    Clean 18.74%
    Buttery 17.13%

     

    Flavor
    Bitter 72.5%
    Odorless 47.88%
    Very mild 26.12%
    Bland 21.77%
    Nitrile 20.08%
    Bread crust 19.77%
    Sweet-like 19.51%
    Taco 19.45%
    Yeast 19.09%
    Mild 18.69%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    1.04 (strong acid)

    Molecular weight
    374.17 g/mol

    Flash point

    • 376.39 ˚C est.

  • Synonyms

    • disodium;2-carboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate
    • 1H-Pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-, sodium salt (1:2)
    • disodium;2-carboxy-4,5-dioxo-1H-pyrrolo(2,3-f)quinoline-7,9-dicarboxylate
    • 1H-PYRROLO(2,3-F)QUINOLINE-2,7,9-TRICARBOXYLIC ACID, 4,5-DIHYDRO-4,5-DIOXO-, SODIUM SALT (1:2)
    • RefChem:439262
    • 961-572-3
    • 122628-50-6
    • Methoxatin disodium salt
    • Methoxatin Disodium
    • PYRROLOQUINOLINE QUINONE DISODIUM SALT
    • Disodium 4,5-dihydro-4,5-dioxo-1H-pyrrolo(2,3-f)quinoline-2,7,9-tricarboxylate
    • MFCD00151711
    • Disodium pyrroloquinolinedione tricarboxylate
    • Pyrroloquinolinequinone disodium salt
    • 1H-Pyrrolo(2,3-f)quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-, disodium salt
    • 8WX58ADB2E
    • PQQ
    • UNII-8WX58ADB2E
    • C14H4N2Na2O8
    • PQQ (disodium salt)
    • PQQ-2Na
    • PQQ.2Na
    • PyrroloquinolineQuinoneDisodium
    • Pyrroloquinolinequinone disodium
    • orb1301577
    • SCHEMBL16277415
    • SCHEMBL28277206
    • SCHEMBL29410285
    • DTXSID10924223
    • MSK158015Na-100W
    • AKOS037647712
    • CCG-268344
    • EBC-616189
    • FM31447
    • DA-67049
    • SY345332
    • C71852
    • Pyrroloquinoline quinone disodium salt Solution in Water, 100ug/mL
    • Disodium 2-carboxy-4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate
    • disodium 9-carboxy-4,5-dioxo-1H,4H,5H-pyrrolo[2,3-f]quinoline-2,7-dicarboxylate
    • Sodium 2-carboxy-4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate
    • sodium 9-carboxy-4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7-dicarboxylate
    • 122628-50-6

  • Applications

    1H-Pyrrolo(2,3-f)quinoline-2,7,9-tricarboxylic acid, 4,5-dihydro-4,5-dioxo-, sodium salt (1:2) (CAS number: 122628-50-6) finds applications as a water-soluble ligand for metal complex synthesis and catalysis; as an intermediate in pharmaceutical and agrochemical synthesis; as a dye or fluorescent probe for optical sensing, imaging, and electronic materials; as a chelating agent in cleaning formulations; and as a pigment precursor or colorant in coatings, inks, and polymer formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.84
    methanol 12.45
    isopropanol 5.23
    water 0.53
    ethyl acetate 3.4
    n-propanol 6.65
    acetone 4.58
    n-butanol 3.94
    acetonitrile 1.38
    DMF 77.06
    toluene 1.19
    isobutanol 3.41
    1,4-dioxane 8.82
    methyl acetate 6.26
    THF 17.63
    2-butanone 9.7
    n-pentanol 2.37
    sec-butanol 5.68
    n-hexane 0.05
    ethylene glycol 15.19
    NMP 81.51
    cyclohexane 0.09
    DMSO 89.71
    n-butyl acetate 4.08
    n-octanol 3.83
    chloroform 0.13
    n-propyl acetate 2.47
    acetic acid 2.86
    dichloromethane 0.32
    cyclohexanone 8.57
    propylene glycol 8.91
    isopropyl acetate 2.1
    DMAc 113.09
    2-ethoxyethanol 26.66
    isopentanol 2.69
    n-heptane 0.12
    ethyl formate 2.79
    1,2-dichloroethane 0.63
    n-hexanol 2.45
    2-methoxyethanol 59.78
    isobutyl acetate 0.48
    tetrachloromethane 0.05
    n-pentyl acetate 4.95
    transcutol 35.15
    n-heptanol 4.08
    ethylbenzene 0.52
    MIBK 1.86
    2-propoxyethanol 29.01
    tert-butanol 4.42
    MTBE 2.01
    2-butoxyethanol 20.11
    propionic acid 6.59
    o-xylene 1.31
    formic acid 12.28
    diethyl ether 3.29
    m-xylene 0.71
    p-xylene 0.51
    chlorobenzene 0.18
    dimethyl carbonate 7.23
    n-octane 0.1
    formamide 31.76
    cyclopentanone 12.87
    2-pentanone 4.81
    anisole 1.98
    cyclopentyl methyl ether 5.25
    gamma-butyrolactone 14.7
    1-methoxy-2-propanol 41.05
    pyridine 8.11
    3-pentanone 5.11
    furfural 10.38
    n-dodecane 0.11
    diethylene glycol 32.03
    diisopropyl ether 0.5
    tert-amyl alcohol 5.51
    acetylacetone 4.15
    n-hexadecane 0.13
    acetophenone 3.44
    methyl propionate 9.58
    isopentyl acetate 2.24
    trichloroethylene 0.57
    n-nonanol 4.11
    cyclohexanol 4.16
    benzyl alcohol 3.63
    2-ethylhexanol 1.47
    isooctanol 2.46
    dipropyl ether 3.04
    1,2-dichlorobenzene 0.2
    ethyl lactate 5.87
    propylene carbonate 2.99
    n-methylformamide 29.51
    2-pentanol 2.52
    n-pentane 0.07
    1-propoxy-2-propanol 20.34
    1-methoxy-2-propyl acetate 8.29
    2-(2-methoxypropoxy) propanol 14.96
    mesitylene 0.37
    ε-caprolactone 10.05
    p-cymene 0.64
    epichlorohydrin 9.08
    1,1,1-trichloroethane 0.1
    2-aminoethanol 16.16
    morpholine-4-carbaldehyde 53.69
    sulfolane 33.44
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 7.1
    n-hexyl acetate 5.29
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 22.96
    sec-butyl acetate 1.28
    tert-butyl acetate 2.0
    decalin 0.05
    glycerin 26.15
    diglyme 31.36
    acrylic acid 6.63
    isopropyl myristate 2.05
    n-butyric acid 3.95
    acetyl acetate 0.82
    di(2-ethylhexyl) phthalate 2.02
    ethyl propionate 3.39
    nitromethane 7.43
    1,2-diethoxyethane 7.21
    benzonitrile 1.36
    trioctyl phosphate 2.57
    1-bromopropane 0.46
    gamma-valerolactone 28.79
    n-decanol 3.11
    triethyl phosphate 2.23
    4-methyl-2-pentanol 1.04
    propionitrile 2.5
    vinylene carbonate 2.6
    1,1,2-trichlorotrifluoroethane 8.93
    DMS 4.91
    cumene 0.3
    2-octanol 2.99
    2-hexanone 2.8
    octyl acetate 3.74
    limonene 0.88
    1,2-dimethoxyethane 24.66
    ethyl orthosilicate 1.86
    tributyl phosphate 2.06
    diacetone alcohol 9.54
    N,N-dimethylaniline 2.23
    acrylonitrile 4.46
    aniline 4.06
    1,3-propanediol 17.97
    bromobenzene 0.12
    dibromomethane 0.19
    1,1,2,2-tetrachloroethane 0.72
    2-methyl-cyclohexyl acetate 1.83
    tetrabutyl urea 5.92
    diisobutyl methanol 0.81
    2-phenylethanol 3.59
    styrene 0.48
    dioctyl adipate 3.22
    dimethyl sulfate 15.25
    ethyl butyrate 3.11
    methyl lactate 17.81
    butyl lactate 7.69
    diethyl carbonate 2.06
    propanediol butyl ether 15.85
    triethyl orthoformate 3.28
    p-tert-butyltoluene 0.55
    methyl 4-tert-butylbenzoate 5.77
    morpholine 22.27
    tert-butylamine 1.36
    n-dodecanol 2.15
    dimethoxymethane 35.4
    ethylene carbonate 2.33
    cyrene 12.26
    2-ethoxyethyl acetate 8.46
    2-ethylhexyl acetate 1.85
    1,2,4-trichlorobenzene 0.45
    4-methylpyridine 5.94
    dibutyl ether 2.58
    2,6-dimethyl-4-heptanol 0.81
    DEF 20.71
    dimethyl isosorbide 12.25
    tetrachloroethylene 0.6
    eugenol 7.4
    triacetin 4.96
    span 80 9.29
    1,4-butanediol 6.64
    1,1-dichloroethane 0.21
    2-methyl-1-pentanol 1.73
    methyl formate 11.16
    2-methyl-1-butanol 3.42
    n-decane 0.19
    butyronitrile 1.57
    3,7-dimethyl-1-octanol 1.8
    1-chlorooctane 0.65
    1-chlorotetradecane 0.29
    n-nonane 0.15
    undecane 0.14
    tert-butylcyclohexane 0.03
    cyclooctane 0.05
    cyclopentanol 5.18
    tetrahydropyran 4.89
    tert-amyl methyl ether 3.04
    2,5,8-trioxanonane 22.36
    1-hexene 0.27
    2-isopropoxyethanol 11.34
    2,2,2-trifluoroethanol 2.69
    methyl butyrate 3.88

    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