Theophylline calcium salicylate
calcium;1,3-dimethyl-7H-purine-2,6-dione;2-oxidobenzoate
Also Known As: THEOPHYLLINE CALCIUM SALICYLATE|THEOPHYLLINE CALCIUM SALICYLATE [VANDF]|THEOPHYLLINE CALCIUM SALICYLATE [WHO-DD]|Salicylic acid, calcium salt (1:1), compd. with theophylline (1:1)|IUPAC: Calcium; 1,3-dimethyl-7H-purine-2,6-dione; 2-oxidobenzoate|Benzoic acid, 2-hydroxy-, compd. with 3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione, calcium salt (1:1:1)|Benzoic acid,2-hydroxy-,compd. with 3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione,calcium salt (1:1:1)
CAS: 129-98-6
| Molecular Formula | C14H12CaN4O5 |
|---|---|
| Molecular Weight | 356.04337 g/mol |
| LogP | -2.2968 |
| Topological Polar Surface Area | 135.87 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 1 |
| Exact Mass | 356.04337 |
| Monoisotopic Mass | 356.04337 |
| Heavy Atoms | 24 |
| Complexity | 988.7289 |
Chemical Identifiers
| CAS Number | 129-98-6 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)NC=N2.C1=CC=C(C(=C1)C(=O)[O-])[O-].[Ca+2] |
Product Overview
Theophylline calcium salicylate (CAS 129-98-6), with molecular formula C14H12CaN4O5 and molecular weight 356.04337 g/mol. IUPAC: calcium;1,3-dimethyl-7H-purine-2,6-dione;2-oxidobenzoate.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
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