Isoxanthopterin

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  • Identifiers

    CAS number
    529-69-1

    Molecular formula
    C6H5N5O2

    SMILES
    C1=NC2=C(NC1=O)N=C(NC2=O)N

    Safety labels

  • Odor profile

    Fragrance
    Odorless 70.54%
    Burnt 28.49%
    Bitter 22.6%
    Nutty 19.89%
    Cooked 19.49%
    Roasted 18.46%
    Musty 15.55%
    Pungent 15.52%
    Savory 15.49%
    Meaty 13.79%

     

    Flavor
    Bitter 87.06%
    Odorless 39.91%
    Bread crust 20.39%
    Nitrile 20.13%
    Formyl 19.57%
    Rotten 19.55%
    Very strong 19.37%
    Roasted peanuts 19.03%
    Taco 19.03%
    Cereal 18.98%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -2.1

    pKa est.
    9.14 (weak base)

    Molecular weight
    179.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    666°C

    Flash point

    • 316.19 ˚C est.

    Solubility expt.

    • 0.005 mg/mL

  • Synonyms

    • Isoxanthopterin
    • 529-69-1
    • 2-Amino-4,7-dihydroxypteridine
    • Ranachrome 4
    • 2-Aminopteridine-4,7-diol
    • 2-AMINO-4,7(1H,8H)-PTERIDINEDIONE
    • 2-Amino-4,7(3H,8H)-pteridinedione
    • 2-amino-3,8-dihydropteridine-4,7-dione
    • 4,7(1H,8H)-Pteridinedione, 2-amino-
    • 2-amino-1,4,7,8-tetrahydropteridine-4,7-dione
    • 4,7(3H,8H)-Pteridinedione, 2-amino-
    • XR11PF6TYR
    • 2-amino-1,8-dihydropteridine-4,7-dione
    • NSC-118090
    • NSC-614991
    • CHEBI:16713
    • DTXSID20200949
    • RefChem:150152
    • DTXCID00123440
    • 208-469-5
    • 2-Aminopteridine-4,7(1H,8H)-dione
    • NSC118090
    • 2-aminopteridine-4,7(3H,8H)-dione
    • 7-hydroxypterin
    • EINECS 208-469-5
    • NSC 118090
    • 7PD
    • Isoxanthopterin, 97%
    • Spectrum_000248
    • SpecPlus_000308
    • Spectrum4_001242
    • UNII-XR11PF6TYR
    • Lopac-I-7388
    • Lopac0_000712
    • KBioGR_001764
    • KBioSS_000728
    • 2-amino-pteridine-4,7-diol
    • DivK1c_006404
    • CHEMBL464251
    • SCHEMBL1331103
    • SCHEMBL4389432
    • SCHEMBL9148336
    • KBio1_001348
    • KBio2_000728
    • KBio2_003296
    • KBio2_005864
    • HMS3262O05
    • 4,8H)-Pteridinedione, 2-amino-
    • Tox21_500712
    • CCG-40096
    • Isoxanthopterin, >=97.5%, powder
    • MFCD24390368
    • NSC614991
    • 2-amino-3H,8H-pteridine-4,7-dione
    • AKOS024327289
    • AKOS027320489
    • Isoxanthopterin, >=97.5% (HPLC)
    • CS-W017284
    • FI08026
    • HY-W016568
    • LP00712
    • SDCCGSBI-0050690.P003
    • NCGC00015564-01
    • NCGC00015564-02
    • NCGC00015564-03
    • NCGC00015564-04
    • NCGC00015564-06
    • NCGC00094062-01
    • NCGC00094062-02
    • NCGC00261397-01
    • 2-Amino-4,7(1H,8H)-pteridinedione #
    • NCI60_000432
    • pteridine-4,7(1H,8H)-dione, 2-amino-
    • DB-020417
    • EU-0100712
    • NS00014857
    • ST50451823
    • NSC 118090,NSC 614991
    • C03975
    • E73764
    • I 7388
    • SR-01000075227
    • 2-Amino-4,7-dihyroxy-1,3,5,8-tetraazanaphthalene
    • SR-01000075227-1
    • 2-Amino-4,7-dihydroxy-1,3,5,8-tetraazanaphthalene
    • Q27102039
    • 529-69-1

  • Applications

    Isoxanthopterin (CAS 529-69-1) is primarily recognized as a natural yellow pigment that functions as a colorant; in industrial contexts it is evaluated as a pigment for coatings, inks, and decorative plastics; it can serve as a dye precursor or synthetic intermediate for other pteridine-based colorants; due to its conjugated heterocyclic structure it is being explored as a fluorescent marker or optical probe in analytical applications; it may also be considered for cosmetic or personal care colorants, subject to formulation constraints and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.04
    methanol 0.08
    isopropanol 0.02
    water 0.07
    ethyl acetate 0.01
    n-propanol 0.03
    acetone 0.02
    n-butanol 0.03
    acetonitrile 0.05
    DMF 1.12
    toluene 0.0
    isobutanol 0.02
    1,4-dioxane 0.03
    methyl acetate 0.03
    THF 0.12
    2-butanone 0.03
    n-pentanol 0.03
    sec-butanol 0.02
    n-hexane 0.0
    ethylene glycol 0.33
    NMP 3.86
    cyclohexane 0.0
    DMSO 2.62
    n-butyl acetate 0.06
    n-octanol 0.01
    chloroform 0.0
    n-propyl acetate 0.03
    acetic acid 0.22
    dichloromethane 0.0
    cyclohexanone 0.07
    propylene glycol 0.29
    isopropyl acetate 0.01
    DMAc 1.33
    2-ethoxyethanol 0.37
    isopentanol 0.02
    n-heptane 0.0
    ethyl formate 0.06
    1,2-dichloroethane 0.0
    n-hexanol 0.02
    2-methoxyethanol 0.99
    isobutyl acetate 0.02
    tetrachloromethane 0.0
    n-pentyl acetate 0.03
    transcutol 0.64
    n-heptanol 0.02
    ethylbenzene 0.0
    MIBK 0.01
    2-propoxyethanol 0.53
    tert-butanol 0.02
    MTBE 0.0
    2-butoxyethanol 0.29
    propionic acid 0.13
    o-xylene 0.0
    formic acid 0.93
    diethyl ether 0.0
    m-xylene 0.0
    p-xylene 0.0
    chlorobenzene 0.0
    dimethyl carbonate 0.05
    n-octane 0.0
    formamide 1.1
    cyclopentanone 0.16
    2-pentanone 0.02
    anisole 0.01
    cyclopentyl methyl ether 0.02
    gamma-butyrolactone 0.47
    1-methoxy-2-propanol 0.42
    pyridine 0.04
    3-pentanone 0.02
    furfural 0.71
    n-dodecane 0.0
    diethylene glycol 1.35
    diisopropyl ether 0.0
    tert-amyl alcohol 0.01
    acetylacetone 0.03
    n-hexadecane 0.0
    acetophenone 0.03
    methyl propionate 0.04
    isopentyl acetate 0.04
    trichloroethylene 0.0
    n-nonanol 0.02
    cyclohexanol 0.02
    benzyl alcohol 0.03
    2-ethylhexanol 0.02
    isooctanol 0.02
    dipropyl ether 0.03
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.17
    propylene carbonate 0.16
    n-methylformamide 0.55
    2-pentanol 0.01
    n-pentane 0.0
    1-propoxy-2-propanol 0.34
    1-methoxy-2-propyl acetate 0.12
    2-(2-methoxypropoxy) propanol 0.38
    mesitylene 0.0
    ε-caprolactone 0.12
    p-cymene 0.01
    epichlorohydrin 0.12
    1,1,1-trichloroethane 0.0
    2-aminoethanol 0.33
    morpholine-4-carbaldehyde 1.92
    sulfolane 1.87
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.03
    n-hexyl acetate 0.02
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 0.43
    sec-butyl acetate 0.01
    tert-butyl acetate 0.01
    decalin 0.0
    glycerin 1.81
    diglyme 0.68
    acrylic acid 0.28
    isopropyl myristate 0.01
    n-butyric acid 0.09
    acetyl acetate 0.01
    di(2-ethylhexyl) phthalate 0.05
    ethyl propionate 0.03
    nitromethane 0.4
    1,2-diethoxyethane 0.04
    benzonitrile 0.03
    trioctyl phosphate 0.04
    1-bromopropane 0.0
    gamma-valerolactone 0.85
    n-decanol 0.01
    triethyl phosphate 0.08
    4-methyl-2-pentanol 0.01
    propionitrile 0.04
    vinylene carbonate 0.14
    1,1,2-trichlorotrifluoroethane 0.4
    DMS 0.04
    cumene 0.0
    2-octanol 0.01
    2-hexanone 0.04
    octyl acetate 0.02
    limonene 0.01
    1,2-dimethoxyethane 0.3
    ethyl orthosilicate 0.06
    tributyl phosphate 0.05
    diacetone alcohol 0.1
    N,N-dimethylaniline 0.02
    acrylonitrile 0.1
    aniline 0.01
    1,3-propanediol 0.31
    bromobenzene 0.0
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.0
    2-methyl-cyclohexyl acetate 0.06
    tetrabutyl urea 0.11
    diisobutyl methanol 0.01
    2-phenylethanol 0.04
    styrene 0.0
    dioctyl adipate 0.04
    dimethyl sulfate 0.24
    ethyl butyrate 0.06
    methyl lactate 0.36
    butyl lactate 0.17
    diethyl carbonate 0.05
    propanediol butyl ether 0.33
    triethyl orthoformate 0.08
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.09
    morpholine 0.1
    tert-butylamine 0.01
    n-dodecanol 0.01
    dimethoxymethane 0.17
    ethylene carbonate 0.09
    cyrene 1.0
    2-ethoxyethyl acetate 0.06
    2-ethylhexyl acetate 0.04
    1,2,4-trichlorobenzene 0.0
    4-methylpyridine 0.03
    dibutyl ether 0.01
    2,6-dimethyl-4-heptanol 0.01
    DEF 0.11
    dimethyl isosorbide 0.79
    tetrachloroethylene 0.0
    eugenol 0.19
    triacetin 0.08
    span 80 0.24
    1,4-butanediol 0.14
    1,1-dichloroethane 0.0
    2-methyl-1-pentanol 0.02
    methyl formate 0.27
    2-methyl-1-butanol 0.02
    n-decane 0.0
    butyronitrile 0.03
    3,7-dimethyl-1-octanol 0.01
    1-chlorooctane 0.0
    1-chlorotetradecane 0.0
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.04
    tetrahydropyran 0.01
    tert-amyl methyl ether 0.01
    2,5,8-trioxanonane 0.64
    1-hexene 0.0
    2-isopropoxyethanol 0.13
    2,2,2-trifluoroethanol 0.19
    methyl butyrate 0.06

    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