HuagongsheHuagongshe Chemistry Print Report · For research reference only
Bifendate
BIFENDATATUM · BIFENDATE · Bifendate,(S) · Bifendate-012 · NaMe:Bifendate · BifendatatuM API · Bifendatatum CP · Bifendate USP/EP/BP
Identifiers & Physical Properties
| CAS No. | 111897-25-7 |
|---|---|
| Molecular formula | C20H18O10 |
| Average molar mass | 418.3 g/mol |
| Monoisotopic mass | 418.08999677 g/mol |
| SMILES | COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2 |
| InChIKey | JMZOMFYRADAWOG-UHFFFAOYSA-N |
| PubChem CID | 108213 |
| ChEMBL | CHEMBL105184 |
| DTXSID | DTXSID40223736 |
Chemical & Physical Properties
| XLogP | 2.8 |
|---|---|
| Topological polar surface area | 108 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 10 |
| Rotatable bonds | 7 |
| Heavy atoms | 30 |
| Formal charge | 0 |
| Complexity | 587 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Melting point | 179-181 °C |
| Boiling point | 606.9±55.0 °C(Predicted) |
| Density | 1.390±0.06 g/cm3(Predicted) |
| Storage conditions | 2-8°C(protect from light) |
| Solubility | Chloroform (Slightly), Methanol (Slightly)Water: < 0.1 mg/mL (insoluble) |
| Physical state | Solid |
| Color | White to Off-White |
| InChI | InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3 |
| InChIKey | JMZOMFYRADAWOG-UHFFFAOYSA-N |
| SMILES | O1C2=C(OC)C=C(C(OC)=O)C(C3=C4C(=C(OC)C=C3C(OC)=O)OCO4)=C2OC1 |
| CAS DataBase Reference | 73536-69-3(CAS DataBase Reference) |
| FDA UNII | 0G32E321W1 |
| Customs code | 2932.99.7000 |
Safety & Regulations
| Customs code | 2932.99.7000 |
|---|
Applications & Uses
Uses
Bifendate is a synthetic intermediate of Schisandrin C and also a anti-HBV drug used in the treatment of chronic hepatitis B.