5-Iodouracil

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  • Identifiers

    CAS number
    696-07-1

    Molecular formula
    C4H3IN2O2

    SMILES
    C1=C(C(=O)NC(=O)N1)I

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 74.99%
    Burnt 29.63%
    Bitter 25.9%
    Pungent 17.13%
    Cooked 16.68%
    Roasted 15.28%
    Nutty 14.7%
    Savory 13.48%
    Caramellic 13.4%
    Sharp 12.88%

     

    Flavor
    Bitter 78.34%
    Odorless 42.9%
    Mild 22.32%
    Nitrile 20.69%
    Formyl 20.5%
    Bread crust 20.41%
    Rotten 19.98%
    Urine 19.59%
    Very strong 19.5%
    Taco 19.41%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.0

    pKa est.
    8.33 (weak base)

    Molecular weight
    237.98 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    453°C

    Flash point

    • 204.39 ˚C est.

  • Synonyms

    • 5-Iodouracil
    • 696-07-1
    • 5-iodopyrimidine-2,4(1H,3H)-dione
    • 2,4(1H,3H)-Pyrimidinedione, 5-iodo-
    • 5-iodo-1H-pyrimidine-2,4-dione
    • Uracil, 5-iodo-
    • 2,4-Dihydroxy-5-iodopyrimidine
    • 5-iodopyrimidine-2,4-diol
    • 5-Iodo-uracil
    • MFCD00006020
    • NSC 57848
    • CHEBI:43636
    • EINECS 211-788-2
    • UNII-H59BRK500M
    • H59BRK500M
    • AI3-50390
    • NSC-57848
    • 5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione
    • CHEMBL1173
    • DTXSID3061009
    • NSC57848
    • 5-IODO-2,4-DIHYDROXYPYRIMIDINE
    • IUR
    • Uracil, 5-iodo- (VAN)
    • 5-iodo uracil
    • 5-iodo-1,3-dihydropyrimidine-2,4-dione
    • 5-Iodouracil, 98%
    • WLN: T6MVMVJ FI
    • Uracil, 5-iodo-(VAN)
    • Epitope ID:138110
    • SCHEMBL7884
    • 5-iodo-2,4-pyrimidinediol
    • MLS006011387
    • DTXCID9046526
    • 2,3H)-Pyrimidinedione, 5-iodo-
    • Uracil, 5-iodo-(VAN) (8CI)
    • STR02045
    • BBL035414
    • BDBM50124203
    • STK577648
    • STK697694
    • STL415952
    • AKOS005203195
    • AKOS005503329
    • AKOS015963410
    • AKOS026732157
    • 4-hydroxy-5-iodopyrimidin-2(1H)-one
    • CS-W001983
    • DB03554
    • FI11503
    • GS-6885
    • PS-4031
    • 5-iodopyrimidine-2,4(1H, 3H)-dione
    • 5-Iodo-2,4(1H,3H)-pyrimidinedione #
    • AC-19702
    • PD006817
    • SMR002529992
    • SY015873
    • pyrimidine-2,4(1H,3H)-dione, 5-iodo-
    • DB-055306
    • I0219
    • NS00036902
    • EN300-96043
    • AG-670/31546064
    • SR-01000945135
    • SR-01000945135-1
    • Q27094489
    • Z1269147233
    • 211-788-2
    • 5909-21-7

  • Applications

    5-Iodouracil (CAS 696-07-1) is primarily used as an intermediate in pharmaceutical synthesis and in the development of nucleoside analogs, providing a versatile building block for pyrimidine-based drug candidates. It also serves as a research reagent in nucleic acid chemistry and as a precursor for iodinated derivatives used in labeling and analytical assays in laboratory contexts. As a halogenated uracil, it may be employed as a starting material for further organic synthesis to access diverse derivatives and, in some cases, as a precursor for specialty polymers or coatings. Its use is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.83
    methanol 11.83
    isopropanol 9.88
    water 2.68
    ethyl acetate 8.39
    n-propanol 11.2
    acetone 25.26
    n-butanol 9.5
    acetonitrile 7.95
    DMF 132.04
    toluene 0.75
    isobutanol 7.98
    1,4-dioxane 11.01
    methyl acetate 12.17
    THF 48.56
    2-butanone 23.55
    n-pentanol 8.01
    sec-butanol 9.2
    n-hexane 0.17
    ethylene glycol 10.77
    NMP 145.77
    cyclohexane 0.08
    DMSO 127.54
    n-butyl acetate 10.41
    n-octanol 2.98
    chloroform 1.0
    n-propyl acetate 11.07
    acetic acid 10.17
    dichloromethane 1.45
    cyclohexanone 19.21
    propylene glycol 11.24
    isopropyl acetate 7.45
    DMAc 155.16
    2-ethoxyethanol 36.28
    isopentanol 8.36
    n-heptane 0.33
    ethyl formate 12.03
    1,2-dichloroethane 2.04
    n-hexanol 5.8
    2-methoxyethanol 56.12
    isobutyl acetate 5.68
    tetrachloromethane 0.26
    n-pentyl acetate 7.29
    transcutol 34.71
    n-heptanol 4.33
    ethylbenzene 0.86
    MIBK 11.38
    2-propoxyethanol 36.21
    tert-butanol 10.41
    MTBE 4.79
    2-butoxyethanol 19.87
    propionic acid 9.65
    o-xylene 1.12
    formic acid 11.36
    diethyl ether 4.24
    m-xylene 1.08
    p-xylene 1.23
    chlorobenzene 0.72
    dimethyl carbonate 13.27
    n-octane 0.12
    formamide 26.95
    cyclopentanone 45.05
    2-pentanone 18.19
    anisole 6.21
    cyclopentyl methyl ether 10.21
    gamma-butyrolactone 45.77
    1-methoxy-2-propanol 48.95
    pyridine 8.17
    3-pentanone 11.77
    furfural 36.3
    n-dodecane 0.13
    diethylene glycol 36.25
    diisopropyl ether 1.33
    tert-amyl alcohol 9.93
    acetylacetone 20.24
    n-hexadecane 0.15
    acetophenone 11.79
    methyl propionate 15.41
    isopentyl acetate 8.82
    trichloroethylene 3.11
    n-nonanol 3.14
    cyclohexanol 4.74
    benzyl alcohol 7.79
    2-ethylhexanol 3.95
    isooctanol 3.64
    dipropyl ether 5.54
    1,2-dichlorobenzene 1.05
    ethyl lactate 15.75
    propylene carbonate 20.32
    n-methylformamide 39.0
    2-pentanol 5.99
    n-pentane 0.17
    1-propoxy-2-propanol 26.05
    1-methoxy-2-propyl acetate 18.96
    2-(2-methoxypropoxy) propanol 23.03
    mesitylene 0.86
    ε-caprolactone 19.34
    p-cymene 1.54
    epichlorohydrin 26.49
    1,1,1-trichloroethane 1.19
    2-aminoethanol 16.64
    morpholine-4-carbaldehyde 78.16
    sulfolane 73.49
    2,2,4-trimethylpentane 0.15
    2-methyltetrahydrofuran 17.2
    n-hexyl acetate 6.37
    isooctane 0.11
    2-(2-butoxyethoxy)ethanol 22.88
    sec-butyl acetate 6.41
    tert-butyl acetate 8.73
    decalin 0.13
    glycerin 22.85
    diglyme 38.56
    acrylic acid 10.3
    isopropyl myristate 3.55
    n-butyric acid 11.29
    acetyl acetate 4.77
    di(2-ethylhexyl) phthalate 6.17
    ethyl propionate 10.91
    nitromethane 30.28
    1,2-diethoxyethane 9.18
    benzonitrile 5.23
    trioctyl phosphate 4.8
    1-bromopropane 1.14
    gamma-valerolactone 59.75
    n-decanol 2.67
    triethyl phosphate 7.01
    4-methyl-2-pentanol 3.94
    propionitrile 8.37
    vinylene carbonate 13.86
    1,1,2-trichlorotrifluoroethane 23.7
    DMS 7.32
    cumene 0.9
    2-octanol 2.71
    2-hexanone 14.95
    octyl acetate 4.87
    limonene 1.95
    1,2-dimethoxyethane 51.8
    ethyl orthosilicate 5.67
    tributyl phosphate 5.56
    diacetone alcohol 24.89
    N,N-dimethylaniline 7.05
    acrylonitrile 12.1
    aniline 3.91
    1,3-propanediol 20.62
    bromobenzene 0.45
    dibromomethane 0.84
    1,1,2,2-tetrachloroethane 3.56
    2-methyl-cyclohexyl acetate 8.26
    tetrabutyl urea 12.22
    diisobutyl methanol 2.97
    2-phenylethanol 7.38
    styrene 0.87
    dioctyl adipate 7.09
    dimethyl sulfate 31.55
    ethyl butyrate 10.14
    methyl lactate 22.98
    butyl lactate 12.45
    diethyl carbonate 6.98
    propanediol butyl ether 16.49
    triethyl orthoformate 8.2
    p-tert-butyltoluene 1.54
    methyl 4-tert-butylbenzoate 14.01
    morpholine 23.69
    tert-butylamine 3.95
    n-dodecanol 2.12
    dimethoxymethane 49.91
    ethylene carbonate 11.68
    cyrene 35.39
    2-ethoxyethyl acetate 10.96
    2-ethylhexyl acetate 6.58
    1,2,4-trichlorobenzene 1.8
    4-methylpyridine 9.99
    dibutyl ether 2.84
    2,6-dimethyl-4-heptanol 2.97
    DEF 34.44
    dimethyl isosorbide 42.08
    tetrachloroethylene 1.65
    eugenol 17.72
    triacetin 9.88
    span 80 13.38
    1,4-butanediol 11.58
    1,1-dichloroethane 1.35
    2-methyl-1-pentanol 6.83
    methyl formate 24.67
    2-methyl-1-butanol 8.39
    n-decane 0.17
    butyronitrile 8.42
    3,7-dimethyl-1-octanol 3.27
    1-chlorooctane 0.72
    1-chlorotetradecane 0.46
    n-nonane 0.14
    undecane 0.15
    tert-butylcyclohexane 0.15
    cyclooctane 0.05
    cyclopentanol 11.57
    tetrahydropyran 6.13
    tert-amyl methyl ether 5.59
    2,5,8-trioxanonane 32.14
    1-hexene 0.82
    2-isopropoxyethanol 21.56
    2,2,2-trifluoroethanol 10.17
    methyl butyrate 16.39

    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