Theophylline

• Formula: C₇H₈N₄O₂
• Molecular weight: 180.1640
• IUPAC Standard InChI: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) Copy

  
• IUPAC Standard InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N Copy
• CAS Registry Number: 58-55-9
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-; Elixophyllin; Elixophylline; Lanophyllin; Liquophylline; Optiphyllin; Parkophyllin; Pseudotheophylline; Solosin; Teofyllamin; Theocin; Theofol; Theograd; Theophyllin; 1,3-Dimethylxanthine; Acet-theocin; Aerolate III; Diphyllin; Doraphyllin; Elixex; GS 2591A; Maphylline; Medaphyllin; Nuelin; NSC 2066; Purine-2,6(1H,3H)-dione, 1,3-dimethyl-; Respbid; Synophylate-L.A. Cenules; Tefamin; Teolair; Theacitin; Theo-11; Theocontin; Theolair; Theophyl-225; Theophylline, anhydrous; Theovent; X 115; Xanthine, 1,3-dimethyl-; Xantivent; 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione; Elixicon; Euphylline; Slo-phyllin; Teofilina; Theal tabl.; Theo-Dur; Theolix; Theophyline; Theona P; Theodel; Unifyl; Uniphyl; Uniphyllin; Xanthium; Unicontin CR; Quibron T/SR; 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-; Physpa; PulmiDur; Accurbron; Aerobin; Diffumal; Duraphyl; Telbans; Teocen 200; Teonova; Theopek; Slo-Bid; component of Bronkotabs (Salt/Mix); component of Dicurin Procaine (Salt/Mix); component of Hecadrol (Salt/Mix); component of Primatene (Salt/Mix); component of Quibron (Salt/Mix); component of Quibron Plus (Salt/Mix); component of Tedral (Salt/Mix); component of Theo-Organidin (Salt/Mix); component of Mudrane GG elixir (Salt/Mix); component of Primatene tablets (Salt/Mix); component of Quibron-T/SR (Salt/Mix); component of Slo-phyllin GG (Salt/Mix); component of Theo-organdin (Salt/Mix); component of Theolair plus (Salt/Mix); 1,3-Dimethylxanthine (theophylline)
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• Information on this page:
  • Phase change data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
  • References
  • Notes
• Other data available:
  • Gas Chromatography
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Phase change data

Go To: Top, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Enthalpy of sublimation

Enthalpy of fusion

IR Spectrum

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Gas Phase Spectrum

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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

UV/Visible spectrum

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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Additional Data

References

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Bruns, Reichelt, et al., 1984
Bruns, S.; Reichelt, J.; Cammenga, H.K., Thermochemical investigation of theophylline, theophylline hydrate and their aqueous solutions, Thermochim. Acta, 1984, 72, 31. [all data]

Fokkens, van Amelsfoort, et al., 1983
Fokkens, J.G.; van Amelsfoort, J.G.M.; de Blaey, C.J.; de Kruif, C.G.; Wilting, J., A thermodynamic study of the solubility of theophylline and its hydrate, International Journal of Pharmaceutics, 1983, 14, 1, 79-93, https://doi.org/10.1016/0378-5173(83)90116-3 . [all data]

Emmenegger and Piccand, 1999
Emmenegger, F.; Piccand, M., Organometallics, 1999, 57, 1, 235-240, https://doi.org/10.1023/A:1010100531350 . [all data]

Good and Rodriguez-Hornedo, 2009
Good, David J.; Rodriguez-Hornedo, Nair, Solubility Advantage of Pharmaceutical Cocrystals, Crystal Growth & Design, 2009, 9, 5, 2252-2264, https://doi.org/10.1021/cg801039j . [all data]

Gondová, Králik, et al., 1989
Gondová, T.; Králik, P.; Gonda, J., Determination of some thermodynamic characteristics of melting of 8-alkyltheophyllines by the DSC method, Thermochimica Acta, 1989, 156, 1, 147-155, https://doi.org/10.1016/0040-6031(89)87180-1 . [all data]

SUZUKI, SHIMOMURA, et al., 1989
SUZUKI, Etsuko; SHIMOMURA, Kikuko; SEKIGUCHI, Keiji, Thermochemical study of theophylline and its hydrate., Chem. Pharm. Bull., 1989, 37, 2, 493-497, https://doi.org/10.1248/cpb.37.493 . [all data]

Fuchs, Gottlieb, et al., 1978
Fuchs, H.; Gottlieb, M.; Pfleiderer, W., Uber die cyclisierung von 4-alkylamino-5-nitrosouracilen und die synthese von 8-substituierten xanthinen und bis(theophyllin-8-yl)-alkan-derivaten, Chem. Ber., 1978, 111, 982-995. [all data]

Notes

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References

• Symbols used in this document:
  

  Tfus	Fusion (melting) point
  ΔfusH	Enthalpy of fusion
  ΔsubH	Enthalpy of sublimation
  ΔsubH°	Enthalpy of sublimation at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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