Pterin-6-Carboxylic Acid

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  • Identifiers

    CAS number
    948-60-7

    Molecular formula
    C7H5N5O3

    SMILES
    C1=C(N=C2C(=O)NC(=NC2=N1)N)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 81.14%
    Burnt 22.62%
    Bitter 21.34%
    Cooked 20.91%
    Roasted 20.73%
    Nutty 19.11%
    Savory 17.63%
    Meaty 15.61%
    Sour 15.59%
    Popcorn 15.4%

     

    Flavor
    Bitter 72.21%
    Odorless 54.4%
    Mild 27.77%
    Nutty 25.13%
    Very mild 22.93%
    Bland 22.43%
    Bread crust 21.6%
    Nitrile 20.5%
    Taco 20.5%
    Roasted peanuts 20.31%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.5

    pKa est.
    7.53 (neutral)

    Molecular weight
    207.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    642°C

    Melting point expt.

    • 360 °C

    Flash point

    • 322.79 ˚C est.

  • Synonyms

    • Pterin-6-carboxylic acid
    • 948-60-7
    • 6-Carboxypterin
    • 2-amino-4-oxo-1H-pteridine-6-carboxylic acid
    • 2-Amino-1,4-dihydro-4-oxopteridine-6-carboxylic acid
    • 2G01J4LZ8Y
    • 2-AMINO-4-OXO-3H-PTERIDINE-6-CARBOXYLIC ACID
    • NSC-96893
    • DTXSID30241626
    • RefChem:930226
    • DTXCID60164117
    • 213-435-8
    • Pterine-6-carboxylic acid
    • 2-Amino-4-hydroxypteridine-6-carboxylic acid
    • 1501-50-4
    • 2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid
    • 2-amino-4-hydroxy-6-pteridinecarboxylic acid
    • 2-Amino-4-hydroxypteridine-6-carboxylicacid
    • 6-Pteridinecarboxylic acid, 2-amino-3,4-dihydro-4-oxo-
    • MFCD00010594
    • 2-AMINO-3,4-DIHYDRO-4-OXO-6-PTERIDINECARBOXYLIC ACID
    • 2-amino-4-oxo-1,4-dihydropteridine-6-carboxylic acid
    • 6-Pteridinecarboxylic acid, 2-amino-1,4-dihydro-4-oxo-
    • Ranachrome 5
    • HHS
    • 6-car-boxypterin
    • EINECS 213-435-8
    • Spectrum_000242
    • SpecPlus_000795
    • Spectrum2_001821
    • Spectrum3_001713
    • Spectrum4_001713
    • Spectrum5_000446
    • UNII-2G01J4LZ8Y
    • BSPBio_003326
    • KBioGR_002066
    • KBioSS_000722
    • DivK1c_006891
    • SCHEMBL893092
    • SCHEMBL893094
    • SPBio_001861
    • PTERIN-6-CARBOXYLICACID
    • CHEMBL566727
    • orb1679998
    • SCHEMBL13820952
    • SCHEMBL31149841
    • SCHEMBL31438602
    • CHEBI:88937
    • KBio1_001835
    • KBio2_000722
    • KBio2_003290
    • KBio2_005858
    • KBio3_002546
    • NSC96893
    • CCG-38452
    • GEO-04483
    • NSC 96893
    • Pterine-6-carboxylic acid, synthetic
    • AKOS015910901
    • AKOS040763764
    • EBC-615635
    • FA32985
    • HY-W037823
    • NCGC00178139-01
    • DA-66999
    • SY380909
    • DB-043039
    • CS-0094339
    • NS00040423
    • 2-Amino-4(3H)-pteridinone-6-carboxylic acid
    • 2-AMINO-4-HYDROXY-6-CARBOXYPTERIDINE
    • 2-AMINO-6-CARBOXY-4-HYDROXYPTERIDINE
    • 2-amino-4-keto-1H-pteridine-6-carboxylic acid
    • F87135
    • Pterine-6-carboxylic acid, >=98.0% (HPLC)
    • 2-AMINO-4-HYDROXYPTERIN-6-CARBOXYLIC ACID
    • 948A607
    • F605176
    • 2-Amino-1,4-dihydro-4-oxo-6-Pteridinecarboxylic acid
    • 2-Amino-4-oxo-3,4-dihydro-6-pteridinecarboxylic acid
    • 2-amino-4-oxo-3,4-dihydropteridine-6-carboxylicacid
    • Q27161007
    • 2-Amino-4-oxo-3,4-dihydro-6-pteridinecarboxylic acid #
    • 6-PTERIDINECARBOXYLIC ACID, 2-AMINO-4-HYDROXY-
    • 948-60-7

  • Applications

    Pterin-6-Carboxylic Acid (CAS 948-60-7) is primarily used as a versatile building block and intermediate in organic synthesis. In pharmaceutical development it serves as a precursor for pterin-based compounds and folate-pathway inhibitors, enabling functionalization at the 6-carboxyl group to access diverse analogs. In chemical research and industry it is employed to prepare pterin derivatives for biochemical assays and for the design of fluorescent probes and sensor materials. The carboxylate functionality enables conjugation to polymers, surfaces, or labeling reagents, supporting applications in analytical chemistry, immobilized sensors, and catalysis. It may be explored as a ligand for metal complexation in analytical chemistry or catalysis. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.02
    methanol 0.03
    isopropanol 0.02
    water 0.01
    ethyl acetate 0.01
    n-propanol 0.03
    acetone 0.0
    n-butanol 0.03
    acetonitrile 0.01
    DMF 0.54
    toluene 0.0
    isobutanol 0.02
    1,4-dioxane 0.01
    methyl acetate 0.01
    THF 0.07
    2-butanone 0.02
    n-pentanol 0.02
    sec-butanol 0.02
    n-hexane 0.0
    ethylene glycol 0.13
    NMP 3.28
    cyclohexane 0.0
    DMSO 2.23
    n-butyl acetate 0.04
    n-octanol 0.01
    chloroform 0.0
    n-propyl acetate 0.02
    acetic acid 0.02
    dichloromethane 0.0
    cyclohexanone 0.04
    propylene glycol 0.18
    isopropyl acetate 0.0
    DMAc 1.2
    2-ethoxyethanol 0.24
    isopentanol 0.02
    n-heptane 0.0
    ethyl formate 0.02
    1,2-dichloroethane 0.0
    n-hexanol 0.02
    2-methoxyethanol 0.76
    isobutyl acetate 0.01
    tetrachloromethane 0.0
    n-pentyl acetate 0.02
    transcutol 0.26
    n-heptanol 0.02
    ethylbenzene 0.0
    MIBK 0.01
    2-propoxyethanol 0.4
    tert-butanol 0.01
    MTBE 0.0
    2-butoxyethanol 0.22
    propionic acid 0.05
    o-xylene 0.0
    formic acid 0.21
    diethyl ether 0.0
    m-xylene 0.0
    p-xylene 0.01
    chlorobenzene 0.0
    dimethyl carbonate 0.02
    n-octane 0.0
    formamide 0.35
    cyclopentanone 0.1
    2-pentanone 0.02
    anisole 0.01
    cyclopentyl methyl ether 0.03
    gamma-butyrolactone 0.21
    1-methoxy-2-propanol 0.44
    pyridine 0.03
    3-pentanone 0.02
    furfural 0.3
    n-dodecane 0.0
    diethylene glycol 0.67
    diisopropyl ether 0.0
    tert-amyl alcohol 0.02
    acetylacetone 0.01
    n-hexadecane 0.0
    acetophenone 0.02
    methyl propionate 0.03
    isopentyl acetate 0.03
    trichloroethylene 0.0
    n-nonanol 0.01
    cyclohexanol 0.02
    benzyl alcohol 0.02
    2-ethylhexanol 0.02
    isooctanol 0.01
    dipropyl ether 0.04
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.11
    propylene carbonate 0.06
    n-methylformamide 0.29
    2-pentanol 0.01
    n-pentane 0.0
    1-propoxy-2-propanol 0.3
    1-methoxy-2-propyl acetate 0.07
    2-(2-methoxypropoxy) propanol 0.2
    mesitylene 0.0
    ε-caprolactone 0.07
    p-cymene 0.01
    epichlorohydrin 0.05
    1,1,1-trichloroethane 0.0
    2-aminoethanol 0.18
    morpholine-4-carbaldehyde 0.78
    sulfolane 1.35
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.03
    n-hexyl acetate 0.01
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 0.21
    sec-butyl acetate 0.01
    tert-butyl acetate 0.01
    decalin 0.0
    glycerin 1.16
    diglyme 0.34
    acrylic acid 0.09
    isopropyl myristate 0.01
    n-butyric acid 0.04
    acetyl acetate 0.0
    di(2-ethylhexyl) phthalate 0.02
    ethyl propionate 0.02
    nitromethane 0.06
    1,2-diethoxyethane 0.02
    benzonitrile 0.02
    trioctyl phosphate 0.02
    1-bromopropane 0.0
    gamma-valerolactone 0.37
    n-decanol 0.01
    triethyl phosphate 0.05
    4-methyl-2-pentanol 0.01
    propionitrile 0.02
    vinylene carbonate 0.04
    1,1,2-trichlorotrifluoroethane 0.2
    DMS 0.01
    cumene 0.0
    2-octanol 0.01
    2-hexanone 0.03
    octyl acetate 0.01
    limonene 0.01
    1,2-dimethoxyethane 0.22
    ethyl orthosilicate 0.04
    tributyl phosphate 0.02
    diacetone alcohol 0.07
    N,N-dimethylaniline 0.02
    acrylonitrile 0.06
    aniline 0.01
    1,3-propanediol 0.22
    bromobenzene 0.0
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.0
    2-methyl-cyclohexyl acetate 0.03
    tetrabutyl urea 0.06
    diisobutyl methanol 0.01
    2-phenylethanol 0.02
    styrene 0.0
    dioctyl adipate 0.01
    dimethyl sulfate 0.14
    ethyl butyrate 0.05
    methyl lactate 0.23
    butyl lactate 0.1
    diethyl carbonate 0.03
    propanediol butyl ether 0.17
    triethyl orthoformate 0.06
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.06
    morpholine 0.05
    tert-butylamine 0.01
    n-dodecanol 0.01
    dimethoxymethane 0.11
    ethylene carbonate 0.03
    cyrene 0.49
    2-ethoxyethyl acetate 0.03
    2-ethylhexyl acetate 0.03
    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 0.38
    tetrachloroethylene 0.0
    eugenol 0.11
    triacetin 0.03
    span 80 0.1
    1,4-butanediol 0.08
    1,1-dichloroethane 0.0
    2-methyl-1-pentanol 0.02
    methyl formate 0.07
    2-methyl-1-butanol 0.03
    n-decane 0.0
    butyronitrile 0.02
    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 0.3
    1-hexene 0.0
    2-isopropoxyethanol 0.08
    2,2,2-trifluoroethanol 0.04
    methyl butyrate 0.04

    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