Diprophylline

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  • Identifiers

    CAS number
    479-18-5

    Molecular formula
    C10H14N4O4

    SMILES
    CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 77.7%
    Bitter 23.47%
    Savory 17.83%
    Milky 16.73%
    Burnt 16.37%
    Cooked 14.35%
    Caramellic 13.16%
    Roasted 13.09%
    Sweet 13.07%
    Popcorn 12.14%

     

    Flavor
    Bitter 84.54%
    Odorless 52.22%
    Bland 29.55%
    Sweet-like 22.99%
    Mild 22.11%
    Very mild 20.9%
    Bread crust 18.95%
    Nitrile 18.85%
    Cedarleaf 18.85%
    Roasted peanuts 18.5%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.8

    pKa est.
    6.31 (neutral)

    Molecular weight
    254.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1697°C

    Melting point expt.

    • 155-157
    • 158 °C
    • 161.5 °C

    Flash point

    • 287.16 ˚C est.

    Solubility expt.

    • 333000 mg/L (at 25 °C)
    • FREELY SOL IN WATER; 1 G IN 3 ML H2O @ 25 °C
    • SOL IN ALC: 2 G/100 ML; IN CHLOROFORM: 1 G/100 ML
    • 1.43e+01 g/L
    • >38.1 [ug/mL] (The mean of the results at pH 7.4)

  • Synonyms

    • dyphylline
    • Diprophylline
    • 479-18-5
    • Diphylline
    • 7-(2,3-Dihydroxypropyl)theophylline
    • Corphyllin
    • Glyphylline
    • Protheophylline
    • Glyfyllin
    • Glyphyllin
    • Hyphylline
    • Neophyllin
    • Neutrafillina
    • Neutraphylline
    • Neutroxantina
    • Synthophylline
    • Hidroxiteofillina
    • Astrophyllin
    • Silbephylline
    • Coronarin
    • Hiphyllin
    • Neophylline
    • Neotilina
    • Neutrafil
    • Purifilin
    • Solufilin
    • Solufyllin
    • Soluphyllin
    • Thefylan
    • Circain
    • Neufil
    • Tefilan
    • Theal
    • Neo-Vasophylline
    • COR-theophylline
    • Diprofilina
    • Diprophyllinum
    • Tesfen
    • Dihydroxypropyl theopylin
    • Diprofillina
    • Dihydroxypropyltheophylline
    • 7-(2,3-Dihydroxypropyl)-1,3-dimethylxanthine
    • (1,2-Dihydroxy-3-propyl)thiophyllin
    • Dilor-400
    • Dyphilline
    • 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
    • 7-(2,3-Dioxypropyl)theophylline
    • 7-(beta,gamma-Dihydroxypropyl)theophylline
    • (+-)-dyphylline
    • Dyphylline (USP)
    • 1,3-Dimethyl-7-(2,3-dihydroxypropyl)xanthine
    • (+-)-diprophylline
    • DTXSID6022975
    • 1H-Purine-2,6-dione, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-
    • 7-(2,3-Dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
    • (+-)-7-(2,3-Dihydroxypropyl)theophylline
    • NSC-14305
    • Dyphylline [USP]
    • Theophylline, 7-(2,3-dihydroxypropyl)-
    • 263T0E9RR9
    • 7-(2,3-dihydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
    • 1H-Purine-2,6-dione, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl
    • CHEBI:4728
    • DTXCID102975
    • NSC14305
    • dyphyllyne
    • RefChem:55086
    • GlyTouCan:G99477RM
    • R03DA01
    • G99477RM
    • 207-526-1
    • Lufyllin
    • Neothylline
    • Diprophyllin
    • Aristophyllin
    • Diprofilline
    • Dipropylline
    • Neutraphyllin
    • Propyphyllin
    • Asthmolysin
    • Diprofillin
    • Neophyl
    • AFI-Phyllin
    • Neostenovasan
    • Liactemin
    • Silbephyllin
    • Coronal
    • Droxine
    • Dyflex
    • Teofen
    • Dihydroxypropyl theophylline
    • Iphyllin
    • 7-(2,3-Dihydroxypropyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
    • MFCD00005759
    • 7-[2,3-Dihydroxypropyl]-theophylline
    • Diprophylline [INN]
    • 7-(2,3-Dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
    • Neophyllin M
    • MLS000069403
    • Astmamasit
    • Glyphyllinum
    • Isophyllen
    • Circair
    • Theal ampules
    • Diphyllin (VAN)
    • SMR000059068
    • Diprofillina [DCIT]
    • (+/-)-7-(2,3-dihydroxypropyl)theophylline
    • 7-(2,3-dimethylxanthine
    • 1,3-dihydroxypropyl)xanthine
    • Diprofilina [INN-Spanish]
    • Diprophyllinum [INN-Latin]
    • Theophylline,3-dihydroxypropyl)-
    • Dihydroxypropyl theopylin (german)
    • 7-(2,3-dihydroxypropyl)-theophylline
    • Lufyllin (TN)
    • HSDB 3322
    • 7-(.beta.,.gamma.-Dihydroxypropyl)theophylline
    • WLN: T56 BN DN FNVNVJ B1YQ1Q F1 H1
    • SR-01000002972
    • EINECS 207-526-1
    • NSC 14305
    • Diprophylline (JAN/INN)
    • BRN 0284563
    • UNII-263T0E9RR9
    • 1H-Purine-2, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-
    • 7-(2,3-dihydroxypropyl)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione
    • 479-18-5

  • Applications

    Diprophylline (CAS 479-18-5) is primarily used in pharmaceuticals as a bronchodilator active pharmaceutical ingredient in formulations for asthma and COPD; it also serves as an intermediate in the synthesis of other methylxanthine derivatives and is used in pharmaceutical research and development; in analytical chemistry and quality control, diprophylline can be used as a reference standard and is employed to assess the stability and solubility of methylxanthine systems; additional applications include pharmaceutical product development and supporting quality analysis in manufacturing processes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.14
    methanol 10.6
    isopropanol 1.7
    water 31.44
    ethyl acetate 0.7
    n-propanol 2.73
    acetone 0.82
    n-butanol 2.61
    acetonitrile 2.23
    DMF 38.2
    toluene 0.21
    isobutanol 2.19
    1,4-dioxane 1.85
    methyl acetate 1.64
    THF 4.22
    2-butanone 2.5
    n-pentanol 1.74
    sec-butanol 3.03
    n-hexane 0.05
    ethylene glycol 16.6
    NMP 77.5
    cyclohexane 0.09
    DMSO 41.28
    n-butyl acetate 1.54
    n-octanol 0.62
    chloroform 1.62
    n-propyl acetate 1.02
    acetic acid 22.21
    dichloromethane 2.78
    cyclohexanone 7.15
    propylene glycol 12.44
    isopropyl acetate 0.42
    DMAc 50.65
    2-ethoxyethanol 12.22
    isopentanol 2.42
    n-heptane 0.08
    ethyl formate 4.09
    1,2-dichloroethane 1.93
    n-hexanol 1.76
    2-methoxyethanol 32.37
    isobutyl acetate 0.53
    tetrachloromethane 0.45
    n-pentyl acetate 1.11
    transcutol 7.25
    n-heptanol 1.27
    ethylbenzene 0.26
    MIBK 0.86
    2-propoxyethanol 10.42
    tert-butanol 1.63
    MTBE 0.42
    2-butoxyethanol 5.96
    propionic acid 8.76
    o-xylene 0.37
    formic acid 139.22
    diethyl ether 0.4
    m-xylene 0.22
    p-xylene 0.48
    chlorobenzene 0.59
    dimethyl carbonate 2.53
    n-octane 0.04
    formamide 120.4
    cyclopentanone 10.08
    2-pentanone 1.17
    anisole 0.68
    cyclopentyl methyl ether 1.46
    gamma-butyrolactone 20.12
    1-methoxy-2-propanol 13.28
    pyridine 5.35
    3-pentanone 1.38
    furfural 32.32
    n-dodecane 0.03
    diethylene glycol 24.7
    diisopropyl ether 0.12
    tert-amyl alcohol 2.99
    acetylacetone 1.26
    n-hexadecane 0.03
    acetophenone 2.2
    methyl propionate 2.23
    isopentyl acetate 1.62
    trichloroethylene 3.93
    n-nonanol 0.68
    cyclohexanol 2.98
    benzyl alcohol 3.22
    2-ethylhexanol 1.12
    isooctanol 1.02
    dipropyl ether 0.61
    1,2-dichlorobenzene 0.89
    ethyl lactate 4.47
    propylene carbonate 9.33
    n-methylformamide 28.67
    2-pentanol 1.26
    n-pentane 0.05
    1-propoxy-2-propanol 5.4
    1-methoxy-2-propyl acetate 2.45
    2-(2-methoxypropoxy) propanol 5.19
    mesitylene 0.17
    ε-caprolactone 9.94
    p-cymene 0.4
    epichlorohydrin 10.63
    1,1,1-trichloroethane 0.56
    2-aminoethanol 15.67
    morpholine-4-carbaldehyde 36.28
    sulfolane 40.88
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 2.96
    n-hexyl acetate 1.0
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 5.38
    sec-butyl acetate 0.54
    tert-butyl acetate 0.56
    decalin 0.05
    glycerin 51.91
    diglyme 9.51
    acrylic acid 16.12
    isopropyl myristate 0.36
    n-butyric acid 7.13
    acetyl acetate 0.53
    di(2-ethylhexyl) phthalate 1.63
    ethyl propionate 1.08
    nitromethane 23.72
    1,2-diethoxyethane 0.95
    benzonitrile 2.96
    trioctyl phosphate 1.13
    1-bromopropane 0.63
    gamma-valerolactone 25.12
    n-decanol 0.51
    triethyl phosphate 2.04
    4-methyl-2-pentanol 0.74
    propionitrile 2.28
    vinylene carbonate 9.6
    1,1,2-trichlorotrifluoroethane 34.62
    DMS 1.85
    cumene 0.25
    2-octanol 0.69
    2-hexanone 1.26
    octyl acetate 0.64
    limonene 0.54
    1,2-dimethoxyethane 7.29
    ethyl orthosilicate 1.51
    tributyl phosphate 1.25
    diacetone alcohol 4.14
    N,N-dimethylaniline 0.94
    acrylonitrile 5.37
    aniline 1.73
    1,3-propanediol 16.63
    bromobenzene 0.39
    dibromomethane 1.28
    1,1,2,2-tetrachloroethane 3.33
    2-methyl-cyclohexyl acetate 1.65
    tetrabutyl urea 2.16
    diisobutyl methanol 0.52
    2-phenylethanol 2.62
    styrene 0.24
    dioctyl adipate 0.92
    dimethyl sulfate 10.44
    ethyl butyrate 1.44
    methyl lactate 10.55
    butyl lactate 3.57
    diethyl carbonate 1.38
    propanediol butyl ether 6.06
    triethyl orthoformate 1.58
    p-tert-butyltoluene 0.3
    methyl 4-tert-butylbenzoate 2.91
    morpholine 5.61
    tert-butylamine 0.56
    n-dodecanol 0.36
    dimethoxymethane 5.52
    ethylene carbonate 5.93
    cyrene 15.08
    2-ethoxyethyl acetate 1.7
    2-ethylhexyl acetate 1.29
    1,2,4-trichlorobenzene 1.63
    4-methylpyridine 3.22
    dibutyl ether 0.35
    2,6-dimethyl-4-heptanol 0.52
    DEF 6.18
    dimethyl isosorbide 8.26
    tetrachloroethylene 2.85
    eugenol 4.7
    triacetin 1.98
    span 80 3.85
    1,4-butanediol 8.08
    1,1-dichloroethane 0.66
    2-methyl-1-pentanol 1.92
    methyl formate 16.09
    2-methyl-1-butanol 3.12
    n-decane 0.04
    butyronitrile 2.01
    3,7-dimethyl-1-octanol 0.63
    1-chlorooctane 0.18
    1-chlorotetradecane 0.08
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.04
    cyclooctane 0.03
    cyclopentanol 4.66
    tetrahydropyran 1.35
    tert-amyl methyl ether 0.8
    2,5,8-trioxanonane 6.75
    1-hexene 0.19
    2-isopropoxyethanol 4.73
    2,2,2-trifluoroethanol 26.22
    methyl butyrate 2.23

    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