6-(Phenylmethoxy)-9H-purin-2-amine

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  • Identifiers

    CAS number
    19916-73-5

    Molecular formula
    C12H11N5O

    SMILES
    C1=CC=C(C=C1)COC2=NC(=NC3=C2NC=N3)N

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 34.76%
    Animal 29.62%
    Sweet 29.62%
    Floral 28.3%
    Odorless 27.83%
    Grape 26.28%
    Burnt 25.88%
    Roasted 24.09%
    Bitter 23.41%
    Musty 22.58%

     

    Flavor
    Bitter 81.48%
    Odorless 21.8%
    Very strong 20.64%
    Indole 20.25%
    Cereal 20.17%
    Bread crust 20.15%
    Naphthalic 20.02%
    Orange blossom 20.0%
    Moth ball 19.82%
    Cedarleaf 19.8%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    6.83 (neutral)

    Molecular weight
    241.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    634°C

    Flash point

    • 295.34 ˚C est.

    Solubility expt.

    • 35.9 [ug/mL] (The mean of the results at pH 7.4)

  • Synonyms

    • o6-benzylguanine
    • 19916-73-5
    • 6-O-Benzylguanine
    • O(6)-Benzylguanine
    • 2-Amino-6-(benzyloxy)purine
    • O(6)-Bgua
    • 2-Amino-6-(phenylmethoxy)-9H-purine
    • NSC-637037
    • 01KC87F8FE
    • DTXSID20173700
    • 6-(Phenylmethoxy)-9H-purin-2-amine
    • RefChem:854998
    • DTXCID5096191
    • 633-744-5
    • 6-(Benzyloxy)-7H-purin-2-amine
    • 6-(benzyloxy)-9H-purin-2-amine
    • 2-amino-6-benzyloxypurine
    • 6-Benzyloxyguanine
    • KRX-0402
    • 1000874-21-4
    • 6-phenylmethoxy-7H-purin-2-amine
    • 9H-Purin-2-amine, 6-(phenylmethoxy)-
    • O-6-Benzylguanine
    • MFCD00269931
    • 1H-Purin-2-amine, 6-(phenylmethoxy)-
    • 6-benzyloxy-7H-purin-2-amine
    • 6-(benzyloxy)-1H-purin-2-amine
    • CHEMBL407874
    • NSC637037
    • 6-(Benzyloxy)guanine
    • 6-(Phenylmethoxy)-1H-purin-2-amine
    • O6-BG
    • SMR000326791
    • 6-BENZYLGUANINE
    • Purine, 2-amino-6-(benzyloxy)-
    • 916B735
    • NSC 637037
    • UNII-01KC87F8FE
    • CCRIS 9383
    • o6-benzyl-guanine
    • O6 -benzylguanine
    • KRX 0402
    • Purine, 8CI)
    • O(6)-Benzylguanine?
    • O6BG
    • Lopac-B-2292
    • 6-benzyloxy-2-amino-purine
    • Lopac0_000181
    • SCHEMBL61740
    • MLS000859930
    • MLS001074887
    • MLS006010145
    • SCHEMBL600698
    • 6-benzyloxy-9H-purin-2-amine
    • BDBM5491
    • orb1299728
    • SCHEMBL7458810
    • SCHEMBL7458817
    • 2-Amino-6-benzyloxy-9H-purine
    • SCHEMBL27986026
    • SCHEMBL28998305
    • SCHEMBL29405347
    • SCHEMBL31517079
    • 0.4 CH3OH
    • 6-(phenylmethoxy)purine-2-ylamine
    • GLXC-25126
    • HMS2234P23
    • HMS3260F03
    • HMS3369A16
    • HMS3753G17
    • O6-BENZYLGUANINE [WHO-DD]
    • AQB87421
    • O6-Substituted Guanine Deriv. 31
    • 6-(Benzyloxy)-7H-purin-2-ylamine
    • Tox21_500181
    • EBC-80109
    • MFCD11519304
    • s3658
    • SBB069180
    • O6-Benzylguanine - Bio-X trade mark
    • AKOS015919415
    • AKOS015963409
    • AC-1076
    • CCG-204276
    • CS-W002585
    • DB11919
    • FB04529
    • HY-W002585
    • KS-5281
    • LP00181
    • SB17232
    • SDCCGSBI-0050169.P002
    • NCGC00015144-01
    • NCGC00015144-02
    • NCGC00015144-03
    • NCGC00015144-04
    • NCGC00015144-08
    • NCGC00093660-01
    • NCGC00093660-02
    • NCGC00260866-01
    • BB164163
    • DA-56359
    • NCI60_012280
    • Purine, 2-amino-6-(benzyloxy)- (, )
    • SY008080
    • O6-Benzylguanine, >=98% (TLC), solid
    • EU-0100181
    • NS00069977
    • B 2292
    • F047770
    • SR-01000075709
    • Q7072275
    • SR-01000075709-1
    • BRD-K92041145-001-09-5
    • OBG
    • 19916-73-5

  • Applications

    Chemical name: 6-(Phenylmethoxy)-9H-purin-2-amine; CAS number: 19916-73-5. In industry and research, this compound is primarily used as an intermediate in pharmaceutical synthesis based on the purine scaffold, supporting the development of purine-nucleoside-like structures. It also serves as a building block for small-molecule libraries in medicinal chemistry and for heterocycle synthesis, and is used as a reagent for derivatization of the purine ring. In addition, it is commonly evaluated as a specialty reagent for heterocycle chemistry in academic and CRO laboratories, enabling access to diverse compounds from small-scale to screening libraries. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.44
    methanol 4.85
    isopropanol 1.81
    water 0.05
    ethyl acetate 0.65
    n-propanol 3.56
    acetone 1.56
    n-butanol 3.16
    acetonitrile 0.67
    DMF 22.88
    toluene 0.07
    isobutanol 2.46
    1,4-dioxane 0.7
    methyl acetate 1.55
    THF 10.43
    2-butanone 4.86
    n-pentanol 2.86
    sec-butanol 3.24
    n-hexane 0.02
    ethylene glycol 7.44
    NMP 24.35
    cyclohexane 0.01
    DMSO 44.55
    n-butyl acetate 1.62
    n-octanol 0.35
    chloroform 0.53
    n-propyl acetate 1.4
    acetic acid 7.87
    dichloromethane 0.54
    cyclohexanone 4.15
    propylene glycol 12.5
    isopropyl acetate 0.53
    DMAc 41.73
    2-ethoxyethanol 16.42
    isopentanol 3.03
    n-heptane 0.03
    ethyl formate 2.17
    1,2-dichloroethane 0.58
    n-hexanol 1.8
    2-methoxyethanol 40.88
    isobutyl acetate 0.97
    tetrachloromethane 0.12
    n-pentyl acetate 1.09
    transcutol 14.6
    n-heptanol 0.99
    ethylbenzene 0.1
    MIBK 1.38
    2-propoxyethanol 14.51
    tert-butanol 1.72
    MTBE 0.39
    2-butoxyethanol 7.84
    propionic acid 5.5
    o-xylene 0.09
    formic acid 15.79
    diethyl ether 0.24
    m-xylene 0.08
    p-xylene 0.19
    chlorobenzene 0.23
    dimethyl carbonate 1.75
    n-octane 0.01
    formamide 20.65
    cyclopentanone 9.89
    2-pentanone 2.04
    anisole 0.5
    cyclopentyl methyl ether 0.9
    gamma-butyrolactone 11.05
    1-methoxy-2-propanol 20.99
    pyridine 2.42
    3-pentanone 1.48
    furfural 13.06
    n-dodecane 0.02
    diethylene glycol 24.89
    diisopropyl ether 0.09
    tert-amyl alcohol 2.74
    acetylacetone 1.77
    n-hexadecane 0.02
    acetophenone 1.75
    methyl propionate 1.92
    isopentyl acetate 2.04
    trichloroethylene 1.48
    n-nonanol 0.46
    cyclohexanol 1.26
    benzyl alcohol 2.14
    2-ethylhexanol 1.09
    isooctanol 0.92
    dipropyl ether 0.58
    1,2-dichlorobenzene 0.35
    ethyl lactate 5.0
    propylene carbonate 4.91
    n-methylformamide 11.49
    2-pentanol 1.32
    n-pentane 0.01
    1-propoxy-2-propanol 8.23
    1-methoxy-2-propyl acetate 3.21
    2-(2-methoxypropoxy) propanol 8.48
    mesitylene 0.06
    ε-caprolactone 4.95
    p-cymene 0.25
    epichlorohydrin 9.32
    1,1,1-trichloroethane 0.31
    2-aminoethanol 13.11
    morpholine-4-carbaldehyde 13.28
    sulfolane 25.69
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 2.68
    n-hexyl acetate 0.92
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 9.5
    sec-butyl acetate 0.84
    tert-butyl acetate 0.82
    decalin 0.02
    glycerin 35.45
    diglyme 11.62
    acrylic acid 7.55
    isopropyl myristate 0.54
    n-butyric acid 5.69
    acetyl acetate 0.4
    di(2-ethylhexyl) phthalate 1.99
    ethyl propionate 1.23
    nitromethane 9.45
    1,2-diethoxyethane 1.23
    benzonitrile 1.35
    trioctyl phosphate 1.29
    1-bromopropane 0.3
    gamma-valerolactone 17.21
    n-decanol 0.41
    triethyl phosphate 1.91
    4-methyl-2-pentanol 0.89
    propionitrile 1.34
    vinylene carbonate 3.58
    1,1,2-trichlorotrifluoroethane 20.26
    DMS 1.7
    cumene 0.14
    2-octanol 0.45
    2-hexanone 2.54
    octyl acetate 0.83
    limonene 0.29
    1,2-dimethoxyethane 8.92
    ethyl orthosilicate 1.55
    tributyl phosphate 1.53
    diacetone alcohol 5.6
    N,N-dimethylaniline 0.65
    acrylonitrile 2.69
    aniline 0.79
    1,3-propanediol 16.04
    bromobenzene 0.13
    dibromomethane 0.3
    1,1,2,2-tetrachloroethane 1.66
    2-methyl-cyclohexyl acetate 1.77
    tetrabutyl urea 2.57
    diisobutyl methanol 0.56
    2-phenylethanol 2.09
    styrene 0.11
    dioctyl adipate 1.41
    dimethyl sulfate 5.93
    ethyl butyrate 1.47
    methyl lactate 10.19
    butyl lactate 4.32
    diethyl carbonate 1.35
    propanediol butyl ether 7.19
    triethyl orthoformate 1.68
    p-tert-butyltoluene 0.2
    methyl 4-tert-butylbenzoate 3.12
    morpholine 3.16
    tert-butylamine 0.46
    n-dodecanol 0.36
    dimethoxymethane 5.18
    ethylene carbonate 2.41
    cyrene 11.47
    2-ethoxyethyl acetate 2.05
    2-ethylhexyl acetate 1.44
    1,2,4-trichlorobenzene 0.68
    4-methylpyridine 1.31
    dibutyl ether 0.34
    2,6-dimethyl-4-heptanol 0.56
    DEF 3.91
    dimethyl isosorbide 10.0
    tetrachloroethylene 1.06
    eugenol 5.86
    triacetin 2.21
    span 80 5.29
    1,4-butanediol 6.89
    1,1-dichloroethane 0.27
    2-methyl-1-pentanol 3.05
    methyl formate 5.97
    2-methyl-1-butanol 3.62
    n-decane 0.02
    butyronitrile 1.4
    3,7-dimethyl-1-octanol 0.62
    1-chlorooctane 0.1
    1-chlorotetradecane 0.07
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.01
    cyclopentanol 3.21
    tetrahydropyran 0.71
    tert-amyl methyl ether 0.63
    2,5,8-trioxanonane 10.53
    1-hexene 0.15
    2-isopropoxyethanol 6.94
    2,2,2-trifluoroethanol 4.47
    methyl butyrate 2.38

    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