CAS Registry Number®
85-18-7
CAS Name
8-Chlorotheophylline
Molecular Formula
C7H7ClN4O2
Molecular Mass
214.61
Compound Properties
-
Melting Point (1)
290 °C (decomp)
Source(s)
- (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)
Other Names and Identifiers
InChI
InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChIKey
InChIKey=RYIGNEOBDRVTHA-UHFFFAOYSA-N
SMILES
O=C1C2=C(N(C)C(=O)N1C)N=C(Cl)N2
Canonical SMILES
O=C1C=2NC(Cl)=NC2N(C(=O)N1C)C
Other Names for this Substance
- 1H-Purine-2,6-dione, 8-chloro-3,9-dihydro-1,3-dimethyl-
- Theophylline, 8-chloro-
- 1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-
- 8-Chloro-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione
- 8-Chlorotheophylline
- 1,3-Dimethyl-8-chloroxanthine
- 8-Chloro-1,3-dimethylxanthine
- NSC 6113
Deleted or Replaced CAS Registry Numbers
133294-21-0, 858452-96-7
