HuagongsheHuagongshe Chemistry Print Report · For research reference only
8-(p-Sulfophenyl)theophylline
8-Spt · 8-p-ST · 8-pspt · EU-0100135 · Lopac-A-013 · 8-Pspt, 8-SPT · NCGC00015000-01 · NCGC00093625-03
Identifiers & Physical Properties
| CAS No. | 80206-91-3 |
|---|---|
| Molecular formula | C13H12N4O5S |
| Average molar mass | 336.33 g/mol |
| Monoisotopic mass | 336.05284067 g/mol |
| SMILES | Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(C)c1=O |
| InChIKey | LXJSJIXZOAMHTG-UHFFFAOYSA-N |
| PubChem CID | 1908 |
| ChEMBL | CHEMBL8488 |
| DTXSID | DTXSID90230152 |
Chemical & Physical Properties
| XLogP | 1.6 |
|---|---|
| Topological polar surface area | 132 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 2 |
| Heavy atoms | 23 |
| Formal charge | 0 |
| Complexity | 610 |
| Melting point | >300 °C |
| Density | 1.594±0.06 g/cm3(Predicted) |
| Solubility | H2O: 12 mg/mL |
| Physical state | solid |
| pKa (acidity coefficient) | -1.59±0.50(Predicted) |
| Color | white |
| EWG's Food Scores | 1 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26 |
| Water hazard class (WGK) | 3 |
Safety & Regulations
| Water hazard class (WGK) | 3 |
|---|---|
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26 |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
Applications & Uses
Uses
8(p-Sulfophenyl)theophylline is a polar adenosine receptor antagonist.