Acefylline

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  • Identifiers

    CAS number
    652-37-9

    Molecular formula
    C9H10N4O4

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 77.29%
    Bitter 25.11%
    Burnt 20.48%
    Cooked 16.35%
    Roasted 16.23%
    Sour 16.01%
    Savory 15.35%
    Milky 13.98%
    Nutty 13.83%
    Caramellic 13.38%

     

    Flavor
    Bitter 74.62%
    Odorless 56.8%
    Mild 27.05%
    Bland 25.63%
    Very mild 23.46%
    Bread crust 20.81%
    Sweet-like 20.36%
    Yeast 20.31%
    Nitrile 20.18%
    Roasted peanuts 20.06%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.8

    pKa est.
    6.24 (neutral)

    Molecular weight
    238.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    652°C

    Flash point

    • 272.98 ˚C est.

  • Synonyms

    • Acefylline
    • Theophylline-7-acetic acid
    • 652-37-9
    • Acephylline
    • Theophyllineacetic acid
    • 7-(Carboxymethyl)theophylline
    • 7-Theophyllineacetic acid
    • 7-Theophyllinylacetic acid
    • 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
    • caffeine carboxylic acid
    • Doxophylline metabolite m2
    • M494UE2YEP
    • NSC-52996
    • DTXSID6057796
    • 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
    • 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetic acid
    • DTXCID7031585
    • NSC52996
    • 2-(p-Chlorphenoxy)-2-methylpropyl 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetate
    • RefChem:108749
    • 211-490-2
    • MFCD00022832
    • 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid
    • 1,3-Dimethylxanthine-7-acetic acid
    • NSC 52996
    • Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
    • (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid
    • 2-(1,3-Dimethyl-2,6-Dioxo-2,3,6,7-Tetrahydro-1H-Purin-7-Yl)Acetic Acid
    • 2-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid
    • CHEMBL70246
    • Carboxymethyltheophylline
    • 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7h-purine-7-acetic acid
    • STENOFILLINA
    • Theophyllin-7-ylacetic acid
    • 7-Theophyllinessigsaeure
    • 7-Theophyllinylessigsaeure
    • 7H-Purine-7-aceticacid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
    • EINECS 211-490-2
    • UNII-M494UE2YEP
    • acephy
    • BRN 0279221
    • Acide theophylline-ethanoique-7 [French]
    • 2-(1,3-dimethyl-2,6-dioxo-1,3,7-trihydropurin-7-yl)acetic acid
    • Aminodal;
    • Acide theophylline-ethanoique-7
    • 2-[1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl]acetic Acid
    • Aminodal (Salt/Mix)
    • Acefylline (Standard)
    • Theophylline-acetic acid
    • ACEFYLLINE [MI]
    • Acepifylline (Salt/Mix)
    • theophylline 7-acetic acid
    • EC 211-490-2
    • ACEFYLLINE [WHO-DD]
    • Theophylline-7-acetic acid;
    • Oprea1_398884
    • 5-26-14-00088 (Beilstein Handbook Reference)
    • MLS001032052
    • SCHEMBL308514
    • 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetic acid
    • LCZC2430
    • orb1306111
    • CHEBI:94615
    • HY-B1505R
    • HMS3714E15
    • HMS3885C16
    • Acefylline sodium salt (Salt/Mix)
    • BB_NC-00361
    • HY-B1505
    • Tox21_113765
    • BBL027883
    • BDBM50113248
    • EBC-12312
    • SBB040570
    • STK801809
    • 1,3-Dimethylxanthin-7-ylacetic acid;
    • AKOS000120359
    • CCG-106578
    • CS-7963
    • DB13573
    • FT28197
    • NCGC00253638-01
    • CAS-652-37-9
    • SMR000718632
    • SY048346
    • Theophylline-7-Acetic Acid (Acephylline)
    • TS-00694
    • DB-054784
    • NS00001826
    • S3988
    • ST50109356
    • T2941
    • EN300-20362
    • Theophylline-7-acetic acid, >=99.0% (T)
    • D82360
    • AF-684/00246037
    • F037330
    • SR-01000898401
    • 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid
    • Q4673059
    • SR-01000898401-2
    • BRD-K44004064-001-07-3
    • F0849-4607
    • Z104477882
    • Acefylline;Theophyllineacetic acid; Theophylline-7-acetic acid
    • Theophilline-7-acetic acid (1,3-Dimethylxantine-7-acetic acid)
    • 7H-Purine-7-acetic acid,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
    • Purine-7-acetic acid,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
    • (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid #
    • (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid
    • 1,2,3,6-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXOPURINE-7-ACETIC A
    • 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)aceticacid
    • 652-37-9

  • Applications

    Acefylline (CAS 652-37-9) is primarily used as a chemical building block in pharmaceutical synthesis, serving as an intermediate for the preparation of xanthine-derivative active ingredients and related compounds. In industry it is encountered as a research and development reagent, enabling derivatization and exploration of structure-activity relationships in organic chemistry. It is often supplied as a specialty starting material or analytical reference standard for process development and laboratory workflows. Its use is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.24
    methanol 3.32
    isopropanol 0.61
    water 4.59
    ethyl acetate 0.99
    n-propanol 0.87
    acetone 0.95
    n-butanol 0.69
    acetonitrile 1.28
    DMF 18.0
    toluene 0.21
    isobutanol 0.71
    1,4-dioxane 0.84
    methyl acetate 1.42
    THF 3.12
    2-butanone 2.2
    n-pentanol 0.48
    sec-butanol 1.2
    n-hexane 0.03
    ethylene glycol 3.67
    NMP 68.31
    cyclohexane 0.02
    DMSO 41.17
    n-butyl acetate 1.54
    n-octanol 0.28
    chloroform 0.77
    n-propyl acetate 0.93
    acetic acid 5.31
    dichloromethane 1.8
    cyclohexanone 3.39
    propylene glycol 3.58
    isopropyl acetate 0.53
    DMAc 32.15
    2-ethoxyethanol 4.8
    isopentanol 0.73
    n-heptane 0.05
    ethyl formate 2.2
    1,2-dichloroethane 1.22
    n-hexanol 0.58
    2-methoxyethanol 11.63
    isobutyl acetate 0.36
    tetrachloromethane 0.21
    n-pentyl acetate 0.78
    transcutol 5.04
    n-heptanol 0.49
    ethylbenzene 0.22
    MIBK 0.67
    2-propoxyethanol 5.3
    tert-butanol 0.64
    MTBE 0.33
    2-butoxyethanol 2.88
    propionic acid 3.49
    o-xylene 0.32
    formic acid 29.56
    diethyl ether 0.36
    m-xylene 0.21
    p-xylene 0.34
    chlorobenzene 0.4
    dimethyl carbonate 2.29
    n-octane 0.02
    formamide 37.45
    cyclopentanone 6.77
    2-pentanone 1.21
    anisole 0.79
    cyclopentyl methyl ether 1.11
    gamma-butyrolactone 12.95
    1-methoxy-2-propanol 6.18
    pyridine 3.37
    3-pentanone 1.41
    furfural 20.36
    n-dodecane 0.01
    diethylene glycol 9.54
    diisopropyl ether 0.11
    tert-amyl alcohol 1.42
    acetylacetone 1.53
    n-hexadecane 0.01
    acetophenone 2.34
    methyl propionate 2.28
    isopentyl acetate 1.29
    trichloroethylene 2.37
    n-nonanol 0.3
    cyclohexanol 0.79
    benzyl alcohol 1.78
    2-ethylhexanol 0.55
    isooctanol 0.43
    dipropyl ether 0.52
    1,2-dichlorobenzene 0.64
    ethyl lactate 2.97
    propylene carbonate 6.24
    n-methylformamide 10.89
    2-pentanol 0.49
    n-pentane 0.02
    1-propoxy-2-propanol 3.72
    1-methoxy-2-propyl acetate 2.57
    2-(2-methoxypropoxy) propanol 3.97
    mesitylene 0.13
    ε-caprolactone 5.3
    p-cymene 0.3
    epichlorohydrin 7.84
    1,1,1-trichloroethane 0.37
    2-aminoethanol 4.15
    morpholine-4-carbaldehyde 20.27
    sulfolane 37.08
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 2.0
    n-hexyl acetate 0.7
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 3.18
    sec-butyl acetate 0.53
    tert-butyl acetate 0.63
    decalin 0.03
    glycerin 14.65
    diglyme 6.78
    acrylic acid 5.83
    isopropyl myristate 0.25
    n-butyric acid 2.58
    acetyl acetate 0.59
    di(2-ethylhexyl) phthalate 0.99
    ethyl propionate 1.19
    nitromethane 9.58
    1,2-diethoxyethane 0.75
    benzonitrile 1.64
    trioctyl phosphate 0.61
    1-bromopropane 0.44
    gamma-valerolactone 14.8
    n-decanol 0.22
    triethyl phosphate 1.88
    4-methyl-2-pentanol 0.3
    propionitrile 1.14
    vinylene carbonate 5.07
    1,1,2-trichlorotrifluoroethane 15.91
    DMS 1.5
    cumene 0.2
    2-octanol 0.29
    2-hexanone 1.04
    octyl acetate 0.43
    limonene 0.35
    1,2-dimethoxyethane 4.97
    ethyl orthosilicate 1.28
    tributyl phosphate 0.78
    diacetone alcohol 2.87
    N,N-dimethylaniline 0.99
    acrylonitrile 2.66
    aniline 1.04
    1,3-propanediol 3.93
    bromobenzene 0.3
    dibromomethane 0.84
    1,1,2,2-tetrachloroethane 1.92
    2-methyl-cyclohexyl acetate 1.31
    tetrabutyl urea 1.35
    diisobutyl methanol 0.28
    2-phenylethanol 1.46
    styrene 0.22
    dioctyl adipate 0.66
    dimethyl sulfate 10.88
    ethyl butyrate 1.61
    methyl lactate 6.83
    butyl lactate 2.33
    diethyl carbonate 1.45
    propanediol butyl ether 2.69
    triethyl orthoformate 1.5
    p-tert-butyltoluene 0.23
    methyl 4-tert-butylbenzoate 2.39
    morpholine 2.32
    tert-butylamine 0.23
    n-dodecanol 0.14
    dimethoxymethane 4.02
    ethylene carbonate 2.96
    cyrene 9.51
    2-ethoxyethyl acetate 1.36
    2-ethylhexyl acetate 1.12
    1,2,4-trichlorobenzene 1.12
    4-methylpyridine 2.65
    dibutyl ether 0.23
    2,6-dimethyl-4-heptanol 0.28
    DEF 4.66
    dimethyl isosorbide 7.03
    tetrachloroethylene 1.53
    eugenol 3.43
    triacetin 1.44
    span 80 2.01
    1,4-butanediol 1.79
    1,1-dichloroethane 0.43
    2-methyl-1-pentanol 0.66
    methyl formate 6.82
    2-methyl-1-butanol 1.0
    n-decane 0.02
    butyronitrile 0.89
    3,7-dimethyl-1-octanol 0.3
    1-chlorooctane 0.09
    1-chlorotetradecane 0.04
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.03
    cyclooctane 0.01
    cyclopentanol 1.43
    tetrahydropyran 0.54
    tert-amyl methyl ether 0.69
    2,5,8-trioxanonane 4.69
    1-hexene 0.12
    2-isopropoxyethanol 2.11
    2,2,2-trifluoroethanol 6.83
    methyl butyrate 2.12

    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