2-Aminoisocytosine

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  • Identifiers

    CAS number
    56-06-4

    Molecular formula
    C4H6N4O

    SMILES
    C1=C(N=C(NC1=O)N)N

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 60.78%
    Meaty 25.97%
    Burnt 24.99%
    Cooked 21.97%
    Animal 21.61%
    Cheesy 21.25%
    Roasted 20.94%
    Savory 19.95%
    Fishy 19.84%
    Nutty 18.39%

     

    Flavor
    Bitter 62.71%
    Odorless 39.02%
    Mild 27.92%
    Nutty 23.46%
    Bread crust 20.88%
    Formyl 20.35%
    Nitrile 20.24%
    Roasted 20.12%
    Roasted peanuts 20.09%
    Scallion 20.01%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.8

    pKa est.
    8.26 (weak base)

    Molecular weight
    126.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    429°C

    Melting point expt.

    • 286 °C

    Flash point

    • 266.98 ˚C est.

  • Synonyms

    • 2,4-Diamino-6-hydroxypyrimidine
    • 56-06-4
    • 100643-27-4
    • 2,6-diaminopyrimidin-4(3H)-one
    • 143504-99-8
    • 4(1H)-Pyrimidinone, 2,6-diamino-
    • 2,6-Diamino-1H-pyrimidin-4-one
    • 2,6-Diamino-4-hydroxypyrimidine
    • 2,6-Diamino-4(1H)-pyrimidinone
    • 2-Aminoisocytosine
    • 2,6-Diamino-4-pyrimidinol
    • 4(3H)-pyrimidinone, 2,6-diamino-
    • 2,6-Diamino-4(3H)-pyrimidinone
    • NSC 9302
    • NSC 44914
    • NSC 680818
    • DTXSID4049038
    • EINECS 200-254-4
    • AI3-52085
    • NSC-9302
    • NSC-44914
    • NSC-680818
    • 2,6-diamino-1,4-dihydropyrimidin-4-one
    • DTXCID9028964
    • 2,4-DIAMINO-6-HYDROXYPYRIMIDINE [MI]
    • RefChem:465157
    • 4(1H)-Pyrimidinone, 2,6-diamino-, monohydrate
    • 816-082-3
    • 6020-53-7
    • InChI=1/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9
    • 2,6-diaminopyrimidin-4-ol
    • 2,6-Diaminopyrimidin-4(1H)-one
    • 2,6-Diamino-4-pyrimidinone
    • 2,6-Diaminopyrimidin-4-one
    • 6-Aminoisocytosine
    • 2,6-diamino-3,4-dihydropyrimidin-4-one
    • 4-Pyrimidinol, 2,6-diamino-
    • 2,4-diamino-1H-pyrimidin-6-one
    • 2,4-Diamino-6-pyrimidinone
    • 2,6-Diamino-3H-pyrimidin-4-one
    • MFCD00006098
    • 195-66-4
    • 2,4-Diamino-6-pyrimidinol
    • 4(3H)-Pyrimidinone, 2,6-diamino- (9CI)
    • EDH7CNS75I
    • 4-Pyrimidinol, 2,6-diamino- (9CI)
    • NSC9302
    • NSC680818
    • NCGC00024607-01
    • 2,4-Diaminohypoxanthine
    • 4(1H)-Pyrimidinone,6-diamino-
    • 2,4-DAHP
    • pyrimidine, 2,4-diamino-6-hydroxy-
    • CAS-56-06-4
    • SMR001230698
    • SR-01000076242
    • UNII-EDH7CNS75I
    • Tocris-0476
    • 2,4-DIAMINO-6(1H)-PYRIMIDINONE
    • Lopac-D1920-6
    • 2,4-Diamino-6-pyrimidone
    • Lopac0_000419
    • SCHEMBL94169
    • 2,6-diamino-4-oxopyrimidine
    • 2,6-diamino-pyrimidin-4-ol
    • 2,6-diaminopyrimidine-4-one
    • MLS002153230
    • MLS004491797
    • SCHEMBL466114
    • orb1299799
    • SCHEMBL1321755
    • SCHEMBL6646811
    • SCHEMBL9688678
    • CHEMBL1255934
    • SCHEMBL12284066
    • SCHEMBL18393325
    • SCHEMBL29585390
    • 2,6-diaminohydropyrimidin-4-one
    • 6-Hydroxy-2,4-pyrimidinediamine
    • CHEBI:195830
    • 2,4-diamino-6-hydroxy-pyrimidine
    • HMS2234I21
    • HMS3261C20
    • HMS3370M17
    • AEA64327
    • ALBB-027441
    • BB_SC-02867
    • NSC44914
    • 2 pound not6-Diaminopyrimidin-4-ol
    • Tox21_113576
    • Tox21_500419
    • BBL003829
    • BBL007935
    • EBC-47556
    • HB0070
    • MFCD00043013
    • s3688
    • SBB004252
    • STK387479
    • STK508805
    • AKOS000120881
    • AKOS002676346
    • AKOS016000171
    • Tox21_113576_1
    • 2,4-Diamino-6-hydroxypyrimidine,98%
    • CCG-204511
    • FD21472
    • LP00419
    • PS-4212
    • PS-4458
    • SB55681
    • SB57239
    • SB57773
    • SDCCGSBI-0050404.P002
    • DAHP; 2,4-Diamino-6-hydroxypyrimidine
    • NCGC00015387-01
    • NCGC00015387-02
    • NCGC00015387-03
    • NCGC00015387-04
    • NCGC00015387-05
    • NCGC00015387-06
    • NCGC00015387-09
    • NCGC00024607-02
    • NCGC00024607-03
    • NCGC00247666-01
    • NCGC00261104-01
    • AC-23587
    • 56-06-4

  • Applications

    2-Aminoisocytosine (CAS 56-06-4) is used primarily in pharmaceutical research as a building block for nucleoside/nucleotide analogs and in organic synthesis as a versatile heterocyclic building block for subsequent functionalization. It is often evaluated in medicinal chemistry as a potential precursor for antiviral or anticancer nucleoside analogs. In academic and industrial laboratories, it serves as a reagent in heterocyclic chemistry and method development, and may appear as a substrate in analytical studies and library generation.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.77
    methanol 1.29
    isopropanol 0.38
    water 2.97
    ethyl acetate 0.6
    n-propanol 0.53
    acetone 1.06
    n-butanol 0.36
    acetonitrile 0.56
    DMF 7.02
    toluene 0.03
    isobutanol 0.31
    1,4-dioxane 0.55
    methyl acetate 0.91
    THF 2.05
    2-butanone 0.73
    n-pentanol 0.26
    sec-butanol 0.29
    n-hexane 0.01
    ethylene glycol 3.48
    NMP 8.39
    cyclohexane 0.0
    DMSO 11.81
    n-butyl acetate 0.51
    n-octanol 0.16
    chloroform 0.05
    n-propyl acetate 0.48
    acetic acid 5.11
    dichloromethane 0.07
    cyclohexanone 0.52
    propylene glycol 3.42
    isopropyl acetate 0.33
    DMAc 7.62
    2-ethoxyethanol 2.6
    isopentanol 0.28
    n-heptane 0.01
    ethyl formate 1.04
    1,2-dichloroethane 0.05
    n-hexanol 0.21
    2-methoxyethanol 6.54
    isobutyl acetate 0.29
    tetrachloromethane 0.02
    n-pentyl acetate 0.36
    transcutol 4.63
    n-heptanol 0.19
    ethylbenzene 0.01
    MIBK 0.36
    2-propoxyethanol 2.93
    tert-butanol 0.35
    MTBE 0.12
    2-butoxyethanol 1.65
    propionic acid 1.83
    o-xylene 0.03
    formic acid 7.53
    diethyl ether 0.14
    m-xylene 0.04
    p-xylene 0.02
    chlorobenzene 0.03
    dimethyl carbonate 1.45
    n-octane 0.0
    formamide 6.92
    cyclopentanone 1.69
    2-pentanone 0.55
    anisole 0.1
    cyclopentyl methyl ether 0.34
    gamma-butyrolactone 3.93
    1-methoxy-2-propanol 4.1
    pyridine 0.25
    3-pentanone 0.35
    furfural 3.73
    n-dodecane 0.0
    diethylene glycol 6.23
    diisopropyl ether 0.04
    tert-amyl alcohol 0.29
    acetylacetone 1.32
    n-hexadecane 0.0
    acetophenone 0.22
    methyl propionate 1.01
    isopentyl acetate 0.41
    trichloroethylene 0.12
    n-nonanol 0.16
    cyclohexanol 0.15
    benzyl alcohol 0.21
    2-ethylhexanol 0.14
    isooctanol 0.16
    dipropyl ether 0.2
    1,2-dichlorobenzene 0.03
    ethyl lactate 1.5
    propylene carbonate 2.25
    n-methylformamide 3.58
    2-pentanol 0.18
    n-pentane 0.01
    1-propoxy-2-propanol 2.08
    1-methoxy-2-propyl acetate 1.49
    2-(2-methoxypropoxy) propanol 2.31
    mesitylene 0.03
    ε-caprolactone 0.97
    p-cymene 0.03
    epichlorohydrin 1.33
    1,1,1-trichloroethane 0.05
    2-aminoethanol 2.73
    morpholine-4-carbaldehyde 7.02
    sulfolane 7.7
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.5
    n-hexyl acetate 0.4
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 2.54
    sec-butyl acetate 0.23
    tert-butyl acetate 0.4
    decalin 0.0
    glycerin 10.57
    diglyme 3.98
    acrylic acid 3.07
    isopropyl myristate 0.15
    n-butyric acid 1.35
    acetyl acetate 0.59
    di(2-ethylhexyl) phthalate 0.51
    ethyl propionate 0.46
    nitromethane 8.79
    1,2-diethoxyethane 0.41
    benzonitrile 0.18
    trioctyl phosphate 0.35
    1-bromopropane 0.03
    gamma-valerolactone 4.96
    n-decanol 0.12
    triethyl phosphate 0.46
    4-methyl-2-pentanol 0.13
    propionitrile 0.3
    vinylene carbonate 1.59
    1,1,2-trichlorotrifluoroethane 3.63
    DMS 0.7
    cumene 0.02
    2-octanol 0.11
    2-hexanone 0.39
    octyl acetate 0.25
    limonene 0.05
    1,2-dimethoxyethane 2.27
    ethyl orthosilicate 0.33
    tributyl phosphate 0.43
    diacetone alcohol 1.6
    N,N-dimethylaniline 0.1
    acrylonitrile 0.59
    aniline 0.16
    1,3-propanediol 2.45
    bromobenzene 0.02
    dibromomethane 0.04
    1,1,2,2-tetrachloroethane 0.1
    2-methyl-cyclohexyl acetate 0.35
    tetrabutyl urea 0.64
    diisobutyl methanol 0.11
    2-phenylethanol 0.21
    styrene 0.01
    dioctyl adipate 0.43
    dimethyl sulfate 4.25
    ethyl butyrate 0.51
    methyl lactate 3.98
    butyl lactate 1.19
    diethyl carbonate 0.47
    propanediol butyl ether 2.46
    triethyl orthoformate 0.46
    p-tert-butyltoluene 0.04
    methyl 4-tert-butylbenzoate 0.92
    morpholine 1.07
    tert-butylamine 0.1
    n-dodecanol 0.09
    dimethoxymethane 2.66
    ethylene carbonate 1.08
    cyrene 3.95
    2-ethoxyethyl acetate 0.95
    2-ethylhexyl acetate 0.28
    1,2,4-trichlorobenzene 0.06
    4-methylpyridine 0.25
    dibutyl ether 0.11
    2,6-dimethyl-4-heptanol 0.11
    DEF 1.03
    dimethyl isosorbide 3.69
    tetrachloroethylene 0.07
    eugenol 1.32
    triacetin 1.21
    span 80 1.58
    1,4-butanediol 1.05
    1,1-dichloroethane 0.04
    2-methyl-1-pentanol 0.21
    methyl formate 3.3
    2-methyl-1-butanol 0.29
    n-decane 0.01
    butyronitrile 0.27
    3,7-dimethyl-1-octanol 0.14
    1-chlorooctane 0.02
    1-chlorotetradecane 0.01
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.0
    cyclopentanol 0.41
    tetrahydropyran 0.16
    tert-amyl methyl ether 0.16
    2,5,8-trioxanonane 3.38
    1-hexene 0.03
    2-isopropoxyethanol 1.28
    2,2,2-trifluoroethanol 3.85
    methyl butyrate 0.63

    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