Purine

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  • Identifiers

    CAS number
    120-73-0

    Molecular formula
    C5H4N4

    SMILES
    C1=C2C(=NC=N1)N=CN2

    Safety labels

  • Odor profile

    Fragrance
    Nutty 55.63%
    Burnt 46.7%
    Roasted 44.43%
    Musty 41.95%
    Earthy 30.03%
    Meaty 29.36%
    Coffee 27.98%
    Fishy 25.82%
    Popcorn 25.56%
    Cooked 23.85%

     

    Flavor
    Bitter 84.61%
    Nutty 23.55%
    Roasted 22.85%
    Cereal 19.82%
    Bread crust 19.15%
    Corn 18.57%
    Very strong 18.41%
    Indole 18.31%
    Odorless 18.14%
    Moth ball 18.01%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.4

    pKa est.
    7.79 (neutral)

    Molecular weight
    120.11 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    398°C

    Melting point expt.

    • 214 °C

    Flash point

    • 204.11 ˚C est.

    Solubility expt.

    • 500.0 mg/mL

  • Synonyms

    • Purine
    • 7H-Purine
    • 120-73-0
    • 1H-Purine
    • beta-Purine
    • Purine base
    • NSC-753
    • W60KTZ3IZY
    • NSC753
    • DTXSID5074470
    • CHEBI:17258
    • CHEBI:35586
    • CHEBI:35589
    • RefChem:870371
    • DTXCID1033539
    • CHEBI:35584
    • 204-421-2
    • 9H-Purine
    • 149297-77-8
    • Isopurine
    • 7H-Imidazo(4,5-d)pyrimidine
    • Imidazo(4,5-d)pyrimidine
    • 3H-purine
    • 9H-Purine (VAN)
    • 3,5,7-TRIAZAINDOLE
    • 7H-Purine (9CI)
    • MFCD00079221
    • NSC 753
    • 6H-Imidazo(4,5-d)pyrimidine
    • purine-ring
    • .beta.-Purine
    • X 128
    • 51953-03-8
    • 6H-Imidazo[4,5-d]pyrimidine
    • 7H-Imidazo[4,5-d]pyrimidine
    • MFCD00005563
    • Imidazo[4,5-d]pyrimidine
    • purin
    • 1H-Purine (9CI)
    • EINECS 204-421-2
    • UNII-W60KTZ3IZY
    • 3H-Imidazo(4,5-d)pyrimidine
    • AI3-50208
    • 3,7-Triazaindole
    • 9~{H}-purine
    • Adenosine Impurity 49
    • Purine, 98%
    • Purine (6CI,8CI)
    • bmse000454
    • 1H-PURINE [MI]
    • SCHEMBL3157
    • SCHEMBL3158
    • SCHEMBL9216
    • SCHEMBL9217
    • {Imidazo[4,5-d]pyrimidine}
    • SCHEMBL128415
    • SCHEMBL128416
    • SCHEMBL131482
    • SCHEMBL132014
    • SCHEMBL132015
    • SCHEMBL275382
    • SCHEMBL275947
    • SCHEMBL561464
    • SCHEMBL711182
    • CHEMBL302239
    • orb1302597
    • SCHEMBL4100706
    • SCHEMBL4100707
    • SCHEMBL4672846
    • SCHEMBL5337886
    • SCHEMBL7465031
    • SCHEMBL15062476
    • SCHEMBL16858279
    • SCHEMBL29365913
    • SCHEMBL29456595
    • CHEBI:35588
    • {6H-Imidazo[4,5-d]pyrimidine}
    • WLN: T56 BM DN FN HNJ
    • HMS5087A13
    • {7H-Imidazo[4,} 5-d]pyrimidine
    • MSK001340
    • s6359
    • SBB004288
    • Purine Solution in Water, 100ug/mL
    • AKOS006223506
    • AKOS015913555
    • AB03029
    • CS-W008627
    • EBC-157149
    • FI34476
    • MSK001340-100W
    • Purine, puriss., >=98.5% (HPLC)
    • AS-12907
    • HY-34431
    • ST097427
    • SY064527
    • DB-049810
    • DB-264103
    • DB-264251
    • NS00014911
    • F87042
    • 120P730
    • AC-907/25014050
    • F793272
    • Q188261
    • 1A6DB7C2-2EA6-42E1-B6EC-C3CC62C53D21
    • Z1203730725
    • InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9
    • WUT
    • 120-73-0

  • Applications

    Purine (CAS 120-73-0) is primarily used as a chemical building block in pharmaceutical and life-sciences contexts; in medicinal chemistry it serves as a starting material for the synthesis of nucleosides, nucleotides, and purine-based drug candidates, and in research laboratories it is employed as a reagent for preparing and studying heterocyclic compounds; in industrial manufacturing it can function as an intermediate for nucleoside analogs and other purine-containing scaffolds; and in academic and industrial settings it supports biochemical and enzymology investigations as a reference substrate and research standard.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 65.6
    methanol 101.3
    isopropanol 56.31
    water 12.26
    ethyl acetate 20.3
    n-propanol 58.83
    acetone 53.85
    n-butanol 49.24
    acetonitrile 33.89
    DMF 194.82
    toluene 3.99
    isobutanol 46.73
    1,4-dioxane 15.36
    methyl acetate 24.02
    THF 104.67
    2-butanone 48.47
    n-pentanol 39.63
    sec-butanol 48.61
    n-hexane 1.44
    ethylene glycol 48.83
    NMP 122.32
    cyclohexane 0.8
    DMSO 158.26
    n-butyl acetate 10.21
    n-octanol 5.17
    chloroform 10.04
    n-propyl acetate 11.83
    acetic acid 100.3
    dichloromethane 15.48
    cyclohexanone 34.19
    propylene glycol 55.17
    isopropyl acetate 9.7
    DMAc 97.96
    2-ethoxyethanol 83.76
    isopentanol 37.25
    n-heptane 1.88
    ethyl formate 28.74
    1,2-dichloroethane 12.68
    n-hexanol 16.84
    2-methoxyethanol 147.15
    isobutyl acetate 6.39
    tetrachloromethane 2.59
    n-pentyl acetate 9.37
    transcutol 62.41
    n-heptanol 8.37
    ethylbenzene 1.78
    MIBK 16.77
    2-propoxyethanol 45.3
    tert-butanol 39.06
    MTBE 13.69
    2-butoxyethanol 25.83
    propionic acid 45.95
    o-xylene 2.97
    formic acid 143.81
    diethyl ether 18.44
    m-xylene 3.41
    p-xylene 2.83
    chlorobenzene 5.25
    dimethyl carbonate 14.87
    n-octane 0.71
    formamide 170.3
    cyclopentanone 72.17
    2-pentanone 39.43
    anisole 6.42
    cyclopentyl methyl ether 28.75
    gamma-butyrolactone 68.25
    1-methoxy-2-propanol 97.27
    pyridine 32.9
    3-pentanone 24.54
    furfural 62.95
    n-dodecane 0.47
    diethylene glycol 51.97
    diisopropyl ether 3.83
    tert-amyl alcohol 33.45
    acetylacetone 21.89
    n-hexadecane 0.5
    acetophenone 10.38
    methyl propionate 29.0
    isopentyl acetate 8.33
    trichloroethylene 19.28
    n-nonanol 5.27
    cyclohexanol 21.93
    benzyl alcohol 17.12
    2-ethylhexanol 8.38
    isooctanol 7.33
    dipropyl ether 10.61
    1,2-dichlorobenzene 4.3
    ethyl lactate 15.15
    propylene carbonate 23.06
    n-methylformamide 128.06
    2-pentanol 29.51
    n-pentane 2.0
    1-propoxy-2-propanol 29.75
    1-methoxy-2-propyl acetate 12.6
    2-(2-methoxypropoxy) propanol 19.55
    mesitylene 2.02
    ε-caprolactone 27.63
    p-cymene 2.56
    epichlorohydrin 64.52
    1,1,1-trichloroethane 5.86
    2-aminoethanol 76.63
    morpholine-4-carbaldehyde 62.44
    sulfolane 72.73
    2,2,4-trimethylpentane 1.1
    2-methyltetrahydrofuran 52.49
    n-hexyl acetate 8.15
    isooctane 0.7
    2-(2-butoxyethoxy)ethanol 26.15
    sec-butyl acetate 6.85
    tert-butyl acetate 8.1
    decalin 0.54
    glycerin 83.85
    diglyme 42.18
    acrylic acid 51.19
    isopropyl myristate 3.78
    n-butyric acid 52.31
    acetyl acetate 6.62
    di(2-ethylhexyl) phthalate 6.06
    ethyl propionate 11.39
    nitromethane 96.68
    1,2-diethoxyethane 15.59
    benzonitrile 12.82
    trioctyl phosphate 4.9
    1-bromopropane 9.61
    gamma-valerolactone 66.67
    n-decanol 4.27
    triethyl phosphate 6.05
    4-methyl-2-pentanol 13.75
    propionitrile 27.97
    vinylene carbonate 18.49
    1,1,2-trichlorotrifluoroethane 42.77
    DMS 6.45
    cumene 1.78
    2-octanol 5.59
    2-hexanone 17.77
    octyl acetate 5.39
    limonene 3.92
    1,2-dimethoxyethane 49.96
    ethyl orthosilicate 5.86
    tributyl phosphate 5.53
    diacetone alcohol 24.42
    N,N-dimethylaniline 6.67
    acrylonitrile 40.01
    aniline 18.39
    1,3-propanediol 86.06
    bromobenzene 3.29
    dibromomethane 9.31
    1,1,2,2-tetrachloroethane 12.8
    2-methyl-cyclohexyl acetate 6.32
    tetrabutyl urea 8.4
    diisobutyl methanol 5.46
    2-phenylethanol 10.43
    styrene 2.25
    dioctyl adipate 6.32
    dimethyl sulfate 24.18
    ethyl butyrate 10.79
    methyl lactate 31.89
    butyl lactate 12.56
    diethyl carbonate 6.6
    propanediol butyl ether 21.72
    triethyl orthoformate 8.1
    p-tert-butyltoluene 2.29
    methyl 4-tert-butylbenzoate 11.15
    morpholine 43.33
    tert-butylamine 17.24
    n-dodecanol 3.42
    dimethoxymethane 66.83
    ethylene carbonate 14.84
    cyrene 26.38
    2-ethoxyethyl acetate 13.63
    2-ethylhexyl acetate 6.12
    1,2,4-trichlorobenzene 5.95
    4-methylpyridine 24.47
    dibutyl ether 5.75
    2,6-dimethyl-4-heptanol 5.46
    DEF 46.02
    dimethyl isosorbide 23.53
    tetrachloroethylene 10.05
    eugenol 17.03
    triacetin 9.03
    span 80 14.16
    1,4-butanediol 48.45
    1,1-dichloroethane 10.42
    2-methyl-1-pentanol 27.54
    methyl formate 68.06
    2-methyl-1-butanol 39.74
    n-decane 0.68
    butyronitrile 28.69
    3,7-dimethyl-1-octanol 5.96
    1-chlorooctane 1.95
    1-chlorotetradecane 1.02
    n-nonane 0.64
    undecane 0.55
    tert-butylcyclohexane 0.59
    cyclooctane 0.44
    cyclopentanol 48.46
    tetrahydropyran 20.47
    tert-amyl methyl ether 13.06
    2,5,8-trioxanonane 30.52
    1-hexene 5.07
    2-isopropoxyethanol 40.47
    2,2,2-trifluoroethanol 41.84
    methyl butyrate 17.7

    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