Return to Results Theophylline
CAS Registry Number®
58-55-9
CAS Name
TheophyllineMolecular Formula
C7H8N4O2Molecular Mass
180.16Cite 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 ) (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 °CDensity (2)
1.45 g/cm³ (Solid)
Source(s)
- (1) International Chemical Safety Cards data were obtained from the National Institute for Occupational Safety and Health (US)
- (2) Campinez, Maria Dolores; AAPS PharmSciTech, (2017), 18(5), 1544-1553, CAplus
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
Deleted or Replaced CAS Registry Numbers
46157-00-0, 56645-32-0, 75448-53-2, 111079-49-3, 1024160-72-2
