2,6-Diaminopurine

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  • Identifiers

    CAS number
    1904-98-9

    Molecular formula
    C5H6N6

    SMILES
    C1=NC2=NC(=NC(=C2N1)N)N

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Odorless 52.4%
    Burnt 27.42%
    Meaty 25.58%
    Roasted 24.64%
    Nutty 23.8%
    Animal 22.03%
    Cooked 21.49%
    Musty 21.26%
    Fishy 21.1%
    Bitter 19.48%

     

    Flavor
    Bitter 82.1%
    Odorless 33.74%
    Roasted 23.56%
    Bread crust 20.36%
    Scallion 20.09%
    Very strong 19.79%
    Cereal 19.78%
    Nutty 19.76%
    Soybean 19.52%
    Indole 19.49%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.9

    pKa est.
    8.51 (weak base)

    Molecular weight
    150.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    616°C

    Flash point

    • 319.47 ˚C est.

  • Synonyms

    • 2,6-Diaminopurine
    • 1904-98-9
    • 7H-purine-2,6-diamine
    • 2-Aminoadenine
    • 9H-Purine-2,6-diamine
    • 1H-Purine-2,6-diamine
    • 49P95BAU4Z
    • NSC-743
    • NSC743
    • DTXSID0062052
    • CHEBI:40235
    • RefChem:445298
    • DTXCID6035998
    • CHEBI:38001
    • 217-605-2
    • 26-diaminopurine
    • 2,6-diamino-9h-purine
    • Purine, 2,6-diamino-
    • NSC 743
    • SQ 21065
    • X 79
    • 2,6-Diamino-purin-9-yl
    • purine-2,6-diamine
    • MFCD00047146
    • MFCD00071537
    • 2,6-Diaminopurine, 98%
    • CHEMBL388596
    • 133762-79-5
    • 6AP
    • Purine-2,6-diyldiamine
    • CCRIS 923
    • EINECS 217-605-2
    • UNII-49P95BAU4Z
    • AI3-25010
    • CCRIS 3903
    • Group4_Adenines
    • 2-6-Diaminopurine
    • Purine,6-diamino-
    • Clofarabine Impurity 2
    • Purine, 2, 6-diamino-
    • Oprea1_670021
    • SCHEMBL24052
    • SCHEMBL24053
    • SCHEMBL95407
    • 9H-Purine-2,6-diamine #
    • MLS001066366
    • SCHEMBL134492
    • DIAMINOPURINE, 2,6-
    • SCHEMBL2316818
    • SCHEMBL2867588
    • SCHEMBL2953673
    • SCHEMBL6322394
    • SCHEMBL8009783
    • SCHEMBL16513167
    • SCHEMBL29444619
    • 2,6-DIAMINOPURINE [MI]
    • (2-amino-7H-purin-6-yl)-amine
    • HMS2267N10
    • ALBB-023319
    • BDBM50208879
    • BDBM50228488
    • EBC-06184
    • EBC-44135
    • SBB000103
    • AKOS003368184
    • AKOS015896933
    • AKOS028109333
    • 9H-Purine-2,6-diamine0.5M H2SO4
    • AC-8693
    • CS-W014347
    • FD04050
    • GS-3048
    • HY-W013631
    • BP-13206
    • SMR000112503
    • ST012425
    • SY036886
    • TS-00060
    • DB-015922
    • D1625
    • NS00026227
    • C22439
    • EN300-101012
    • 904D989
    • AC-907/34116038
    • F037181
    • Q4596802
    • Z1255486094
    • 1904-98-9

  • Applications

    2,6-Diaminopurine (CAS 1904-98-9) is primarily used as a building block in purine and nucleotide chemistry, serving as a starting material for the synthesis of purine derivatives and nucleoside analogs in medicinal chemistry. In nucleic acid and molecular biology research, it is employed as a base analog to study base-pairing properties and nucleic acid structure. In chemical manufacturing, it can act as an intermediate for the synthesis of more complex purine compounds and related intermediates used in R&D. As a research reagent, it is commonly evaluated for use in pharmaceutical development and nucleotide chemistry studies.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.14
    methanol 0.22
    isopropanol 0.12
    water 0.23
    ethyl acetate 0.06
    n-propanol 0.17
    acetone 0.1
    n-butanol 0.19
    acetonitrile 0.05
    DMF 1.4
    toluene 0.01
    isobutanol 0.13
    1,4-dioxane 0.07
    methyl acetate 0.1
    THF 0.81
    2-butanone 0.22
    n-pentanol 0.15
    sec-butanol 0.16
    n-hexane 0.01
    ethylene glycol 0.99
    NMP 4.06
    cyclohexane 0.0
    DMSO 8.01
    n-butyl acetate 0.24
    n-octanol 0.1
    chloroform 0.04
    n-propyl acetate 0.1
    acetic acid 0.48
    dichloromethane 0.04
    cyclohexanone 0.27
    propylene glycol 1.13
    isopropyl acetate 0.05
    DMAc 2.14
    2-ethoxyethanol 0.97
    isopentanol 0.16
    n-heptane 0.01
    ethyl formate 0.17
    1,2-dichloroethane 0.03
    n-hexanol 0.2
    2-methoxyethanol 2.34
    isobutyl acetate 0.07
    tetrachloromethane 0.03
    n-pentyl acetate 0.21
    transcutol 0.78
    n-heptanol 0.18
    ethylbenzene 0.01
    MIBK 0.13
    2-propoxyethanol 1.67
    tert-butanol 0.14
    MTBE 0.04
    2-butoxyethanol 1.19
    propionic acid 0.35
    o-xylene 0.01
    formic acid 1.63
    diethyl ether 0.03
    m-xylene 0.01
    p-xylene 0.02
    chlorobenzene 0.01
    dimethyl carbonate 0.18
    n-octane 0.01
    formamide 1.25
    cyclopentanone 0.94
    2-pentanone 0.17
    anisole 0.04
    cyclopentyl methyl ether 0.14
    gamma-butyrolactone 1.4
    1-methoxy-2-propanol 1.66
    pyridine 0.11
    3-pentanone 0.12
    furfural 1.71
    n-dodecane 0.0
    diethylene glycol 3.09
    diisopropyl ether 0.01
    tert-amyl alcohol 0.19
    acetylacetone 0.17
    n-hexadecane 0.0
    acetophenone 0.11
    methyl propionate 0.18
    isopentyl acetate 0.25
    trichloroethylene 0.08
    n-nonanol 0.11
    cyclohexanol 0.09
    benzyl alcohol 0.11
    2-ethylhexanol 0.14
    isooctanol 0.16
    dipropyl ether 0.11
    1,2-dichlorobenzene 0.02
    ethyl lactate 0.49
    propylene carbonate 0.53
    n-methylformamide 0.75
    2-pentanol 0.1
    n-pentane 0.0
    1-propoxy-2-propanol 1.24
    1-methoxy-2-propyl acetate 0.42
    2-(2-methoxypropoxy) propanol 1.03
    mesitylene 0.01
    ε-caprolactone 0.37
    p-cymene 0.04
    epichlorohydrin 0.72
    1,1,1-trichloroethane 0.03
    2-aminoethanol 0.9
    morpholine-4-carbaldehyde 1.72
    sulfolane 5.61
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.24
    n-hexyl acetate 0.17
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 1.07
    sec-butyl acetate 0.06
    tert-butyl acetate 0.09
    decalin 0.0
    glycerin 5.37
    diglyme 1.36
    acrylic acid 0.57
    isopropyl myristate 0.08
    n-butyric acid 0.38
    acetyl acetate 0.04
    di(2-ethylhexyl) phthalate 0.26
    ethyl propionate 0.11
    nitromethane 0.61
    1,2-diethoxyethane 0.12
    benzonitrile 0.09
    trioctyl phosphate 0.24
    1-bromopropane 0.03
    gamma-valerolactone 1.74
    n-decanol 0.08
    triethyl phosphate 0.24
    4-methyl-2-pentanol 0.08
    propionitrile 0.08
    vinylene carbonate 0.32
    1,1,2-trichlorotrifluoroethane 2.44
    DMS 0.15
    cumene 0.01
    2-octanol 0.12
    2-hexanone 0.18
    octyl acetate 0.12
    limonene 0.04
    1,2-dimethoxyethane 0.7
    ethyl orthosilicate 0.19
    tributyl phosphate 0.23
    diacetone alcohol 0.57
    N,N-dimethylaniline 0.06
    acrylonitrile 0.15
    aniline 0.06
    1,3-propanediol 1.06
    bromobenzene 0.01
    dibromomethane 0.03
    1,1,2,2-tetrachloroethane 0.1
    2-methyl-cyclohexyl acetate 0.17
    tetrabutyl urea 0.37
    diisobutyl methanol 0.09
    2-phenylethanol 0.17
    styrene 0.01
    dioctyl adipate 0.14
    dimethyl sulfate 1.05
    ethyl butyrate 0.17
    methyl lactate 1.04
    butyl lactate 0.73
    diethyl carbonate 0.13
    propanediol butyl ether 1.24
    triethyl orthoformate 0.22
    p-tert-butyltoluene 0.04
    methyl 4-tert-butylbenzoate 0.46
    morpholine 0.22
    tert-butylamine 0.04
    n-dodecanol 0.06
    dimethoxymethane 0.51
    ethylene carbonate 0.21
    cyrene 1.84
    2-ethoxyethyl acetate 0.28
    2-ethylhexyl acetate 0.19
    1,2,4-trichlorobenzene 0.05
    4-methylpyridine 0.1
    dibutyl ether 0.07
    2,6-dimethyl-4-heptanol 0.09
    DEF 0.29
    dimethyl isosorbide 1.76
    tetrachloroethylene 0.08
    eugenol 0.82
    triacetin 0.24
    span 80 0.74
    1,4-butanediol 0.54
    1,1-dichloroethane 0.02
    2-methyl-1-pentanol 0.14
    methyl formate 0.47
    2-methyl-1-butanol 0.17
    n-decane 0.01
    butyronitrile 0.1
    3,7-dimethyl-1-octanol 0.1
    1-chlorooctane 0.02
    1-chlorotetradecane 0.01
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.27
    tetrahydropyran 0.05
    tert-amyl methyl ether 0.07
    2,5,8-trioxanonane 1.18
    1-hexene 0.02
    2-isopropoxyethanol 0.44
    2,2,2-trifluoroethanol 0.63
    methyl butyrate 0.18

    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