Theophylline

CAS Registry Number®

58-55-9

CAS Name

Theophylline

Molecular Formula

C7H8N4O2

Molecular Mass

180.16

Cite this Page

Theophylline.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=58-55-9 (retrieved 2025-07-10) (CAS RN: 58-55-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    270 °C

  • Density (2)

    1.51 g/cm³ (crystal)

Source(s)

Other Names and Identifiers

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)

InChIKey

InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N

SMILES

O=C1C2=C(N(C)C(=O)N1C)N=CN2

Canonical SMILES

O=C1C=2NC=NC2N(C(=O)N1C)C

Other Names for this Substance

  • 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-
  • Theophylline
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-
  • 3,9-Dihydro-1,3-dimethyl-1H-purine-2,6-dione
  • 1,3-Dimethylxanthine

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Deleted or Replaced CAS Registry Numbers

46157-00-0, 56645-32-0, 75448-53-2, 111079-49-3, 1024160-72-2

CAS INSIGHTSTM
Aspergillus fungus, computer illustration. This is a toxic fungus that causes diseases in humans.