Pterin

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  • Identifiers

    CAS number
    2236-60-4

    Molecular formula
    C6H5N5O

    SMILES
    C1=CN=C2C(=N1)C(=O)NC(=N2)N

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 60.76%
    Burnt 32.23%
    Nutty 30.91%
    Roasted 28.83%
    Bitter 24.0%
    Cooked 23.28%
    Meaty 22.45%
    Musty 21.33%
    Popcorn 20.05%
    Savory 18.78%

     

    Flavor
    Bitter 86.99%
    Odorless 35.28%
    Nutty 22.53%
    Bread crust 21.62%
    Cereal 20.24%
    Very strong 20.16%
    Taco 19.94%
    Scallion 19.91%
    Nitrile 19.82%
    Indole 19.71%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.4

    pKa est.
    8.26 (weak base)

    Molecular weight
    163.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    469°C

    Flash point

    • 258.02 ˚C est.

    Solubility expt.

    • 0.175 mg/mL

  • Synonyms

    • Pterin
    • 2236-60-4
    • 2-Amino-4-hydroxypteridine
    • Pteridoxamine
    • 4-Oxopterin
    • 2-Amino-4-pteridone
    • 2-Amino-4(1H)-pteridinone
    • 2-amino-3H-pteridin-4-one
    • 85MA24E1NH
    • NSC-11540
    • NSC-18696
    • NSC-170929
    • DTXSID40176894
    • 2-amino-3,4-dihydropteridin-4-one
    • RefChem:464305
    • DTXCID3099385
    • CHEBI:26374
    • CHEBI:73184
    • 218-799-1
    • Pterine
    • 2-aminopteridin-4-ol
    • 2-aminopteridin-4(3H)-one
    • 2-Amino-1H-pteridin-4-one
    • 2-Amino-4-oxopteridine
    • 2-Amino-4(3H)-pteridinone
    • 2-Amino-4-hydroxy-1H-pteridine
    • 2-AMINO-4-HYDROXY-PTERIDINE
    • 2-aminopteridin-4(1H)-one
    • 2-Amino-4-pteridinol
    • Quinonoid dihydropterin, 2-amino-
    • MFCD01456481
    • NSC 11540
    • NSC 18696
    • 938-42-1
    • NSC 170929
    • CHEMBL278009
    • CID 73000
    • 2-amino-4,8-dihydropteridin-4-one
    • Pterin (VAN)
    • 2-Aminopteridin-4(8H)-one
    • PE0
    • EINECS 218-799-1
    • 2-desaminoaminopterin
    • Pterine, ~95%
    • Sepiapterin Impurity 9
    • 2-Aminopteridin-4-one
    • 4-Oxo-2-aminopteridine
    • Sapropterin Impurity pterin
    • UNII-85MA24E1NH
    • Oprea1_553855
    • SCHEMBL64320
    • SCHEMBL64321
    • SCHEMBL66137
    • 2-DESAMINO-AMINOPTERIN
    • 2-amino-Quinonoid dihydropterin
    • orb2814598
    • SCHEMBL4364328
    • pteridine, 2-amino-4-hydroxy-
    • 4(3H)-pteridinone, 2-amino-
    • SCHEMBL27137266
    • SCHEMBL27150024
    • SCHEMBL29364680
    • CHEBI:18265
    • CHEBI:37105
    • CHEBI:44992
    • HMS1619F05
    • Pterine, >=97.0% (HPLC)
    • NSC11540
    • NSC18696
    • BDBM50125772
    • EBC-66029
    • MSK159833
    • NSC170929
    • STL513120
    • AKOS001714431
    • AKOS022636522
    • FA12181
    • HY-W037825
    • MSK159833-1000M
    • AC-28118
    • SY074276
    • TS-00118
    • DB-045886
    • CS-0094341
    • NS00027152
    • ST50306956
    • C00715
    • EN300-248741
    • 223A604
    • 236A604
    • Q386702
    • 2-Amino-4-hydroxypteridine Solution in Methanol, 1000ug/mL
    • 2-Amino-4-hydroxypteridine, 2-Amino-4-oxodihydropteridine, Pterin
    • InChI=1/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12
    • 2236-60-4

  • Applications

    Pterin (CAS 2236-60-4) is primarily used as an organic synthesis intermediate and building block for pterin-containing cofactors and related medicinal chemistry lead compounds. In biochemical and analytical research, it is employed as a chemical standard, a substrate analog, or a probe for studies of folate/pterin metabolism and enzyme function. The compound can serve as a starting material in the synthesis of dye- and pigment-related pterin derivatives for specialty coatings and inks. In polymer and materials science, pterin scaffolds may be incorporated into fluorescent or sensing-related polymers and nanomaterials. It is also encountered in chemical manufacturing workflows as a precursor in multi-step syntheses and process development, with applications typically limited to research and development and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.06
    methanol 0.13
    isopropanol 0.04
    water 0.08
    ethyl acetate 0.03
    n-propanol 0.07
    acetone 0.04
    n-butanol 0.08
    acetonitrile 0.07
    DMF 3.47
    toluene 0.01
    isobutanol 0.05
    1,4-dioxane 0.04
    methyl acetate 0.05
    THF 0.28
    2-butanone 0.07
    n-pentanol 0.09
    sec-butanol 0.04
    n-hexane 0.0
    ethylene glycol 0.45
    NMP 5.83
    cyclohexane 0.0
    DMSO 9.15
    n-butyl acetate 0.16
    n-octanol 0.03
    chloroform 0.01
    n-propyl acetate 0.07
    acetic acid 0.19
    dichloromethane 0.03
    cyclohexanone 0.23
    propylene glycol 0.33
    isopropyl acetate 0.02
    DMAc 3.32
    2-ethoxyethanol 0.58
    isopentanol 0.07
    n-heptane 0.01
    ethyl formate 0.19
    1,2-dichloroethane 0.03
    n-hexanol 0.11
    2-methoxyethanol 1.66
    isobutyl acetate 0.05
    tetrachloromethane 0.01
    n-pentyl acetate 0.07
    transcutol 0.42
    n-heptanol 0.07
    ethylbenzene 0.01
    MIBK 0.05
    2-propoxyethanol 1.04
    tert-butanol 0.05
    MTBE 0.01
    2-butoxyethanol 0.51
    propionic acid 0.19
    o-xylene 0.01
    formic acid 1.08
    diethyl ether 0.01
    m-xylene 0.01
    p-xylene 0.02
    chlorobenzene 0.01
    dimethyl carbonate 0.11
    n-octane 0.0
    formamide 1.43
    cyclopentanone 0.47
    2-pentanone 0.06
    anisole 0.03
    cyclopentyl methyl ether 0.06
    gamma-butyrolactone 0.99
    1-methoxy-2-propanol 0.74
    pyridine 0.12
    3-pentanone 0.04
    furfural 2.1
    n-dodecane 0.0
    diethylene glycol 2.31
    diisopropyl ether 0.0
    tert-amyl alcohol 0.05
    acetylacetone 0.1
    n-hexadecane 0.0
    acetophenone 0.13
    methyl propionate 0.08
    isopentyl acetate 0.15
    trichloroethylene 0.05
    n-nonanol 0.04
    cyclohexanol 0.05
    benzyl alcohol 0.13
    2-ethylhexanol 0.09
    isooctanol 0.05
    dipropyl ether 0.05
    1,2-dichlorobenzene 0.03
    ethyl lactate 0.35
    propylene carbonate 0.46
    n-methylformamide 1.15
    2-pentanol 0.03
    n-pentane 0.0
    1-propoxy-2-propanol 0.61
    1-methoxy-2-propyl acetate 0.31
    2-(2-methoxypropoxy) propanol 0.59
    mesitylene 0.01
    ε-caprolactone 0.33
    p-cymene 0.04
    epichlorohydrin 0.49
    1,1,1-trichloroethane 0.01
    2-aminoethanol 0.46
    morpholine-4-carbaldehyde 2.72
    sulfolane 4.18
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.08
    n-hexyl acetate 0.06
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 0.55
    sec-butyl acetate 0.03
    tert-butyl acetate 0.04
    decalin 0.0
    glycerin 1.9
    diglyme 0.92
    acrylic acid 0.39
    isopropyl myristate 0.03
    n-butyric acid 0.21
    acetyl acetate 0.02
    di(2-ethylhexyl) phthalate 0.15
    ethyl propionate 0.07
    nitromethane 0.48
    1,2-diethoxyethane 0.05
    benzonitrile 0.16
    trioctyl phosphate 0.12
    1-bromopropane 0.01
    gamma-valerolactone 1.68
    n-decanol 0.03
    triethyl phosphate 0.23
    4-methyl-2-pentanol 0.03
    propionitrile 0.1
    vinylene carbonate 0.44
    1,1,2-trichlorotrifluoroethane 1.6
    DMS 0.09
    cumene 0.02
    2-octanol 0.03
    2-hexanone 0.1
    octyl acetate 0.05
    limonene 0.03
    1,2-dimethoxyethane 0.59
    ethyl orthosilicate 0.16
    tributyl phosphate 0.13
    diacetone alcohol 0.27
    N,N-dimethylaniline 0.07
    acrylonitrile 0.28
    aniline 0.04
    1,3-propanediol 0.58
    bromobenzene 0.01
    dibromomethane 0.01
    1,1,2,2-tetrachloroethane 0.05
    2-methyl-cyclohexyl acetate 0.17
    tetrabutyl urea 0.28
    diisobutyl methanol 0.05
    2-phenylethanol 0.16
    styrene 0.01
    dioctyl adipate 0.09
    dimethyl sulfate 0.7
    ethyl butyrate 0.16
    methyl lactate 0.6
    butyl lactate 0.34
    diethyl carbonate 0.14
    propanediol butyl ether 0.43
    triethyl orthoformate 0.16
    p-tert-butyltoluene 0.03
    methyl 4-tert-butylbenzoate 0.27
    morpholine 0.14
    tert-butylamine 0.02
    n-dodecanol 0.03
    dimethoxymethane 0.39
    ethylene carbonate 0.28
    cyrene 1.54
    2-ethoxyethyl acetate 0.12
    2-ethylhexyl acetate 0.12
    1,2,4-trichlorobenzene 0.05
    4-methylpyridine 0.12
    dibutyl ether 0.02
    2,6-dimethyl-4-heptanol 0.05
    DEF 0.31
    dimethyl isosorbide 1.39
    tetrachloroethylene 0.03
    eugenol 0.47
    triacetin 0.13
    span 80 0.4
    1,4-butanediol 0.34
    1,1-dichloroethane 0.01
    2-methyl-1-pentanol 0.08
    methyl formate 0.61
    2-methyl-1-butanol 0.06
    n-decane 0.0
    butyronitrile 0.11
    3,7-dimethyl-1-octanol 0.04
    1-chlorooctane 0.01
    1-chlorotetradecane 0.01
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.12
    tetrahydropyran 0.02
    tert-amyl methyl ether 0.02
    2,5,8-trioxanonane 0.93
    1-hexene 0.01
    2-isopropoxyethanol 0.23
    2,2,2-trifluoroethanol 0.3
    methyl butyrate 0.17

    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