HuagongsheHuagongshe Chemistry Print Report · For research reference only
Zopolrestat
Xedia · Alond · CP-73850 · Zopalrestat · Zopolrestatum · Zopolrestat, CP-73850 · Zopolrestat >=98% (HPLC) · Zopolrestat, 10 mM in DMSO
Identifiers & Physical Properties
| CAS No. | 110703-94-1 |
|---|---|
| Molecular formula | C19H12F3N3O3S |
| Average molar mass | 419.4 g/mol |
| Monoisotopic mass | 419.05514691 g/mol |
| SMILES | O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 |
| InChIKey | BCSVCWVQNOXFGL-UHFFFAOYSA-N |
| PubChem CID | 1613 |
| ChEMBL | CHEMBL10372 |
| EC No. | 682-922-9 |
| DTXSID | DTXSID80149365 |
Chemical & Physical Properties
| XLogP | 3.5 |
|---|---|
| Topological polar surface area | 111 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 9 |
| Rotatable bonds | 4 |
| Heavy atoms | 29 |
| Formal charge | 0 |
| Complexity | 702 |
| Drugs | Pharmaceuticals -> Listed in ZINC15 |
| LogP (partition coefficient) | 3.43 |
| Melting point | 197-198℃ |
| Density | 1.58 |
| Storage conditions | 2-8°C |
| Solubility | DMSO: ≥20mg/mL |
| pKa (acidity coefficient) | pKa (dioxane/water): 5.46 (1:1)6.38 (2:1) |
| Physical state | powder |
| Color | off-white to light brown |
| InChI | 1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) |
| InChIKey | BCSVCWVQNOXFGL-UHFFFAOYSA-N |
| SMILES | OC(=O)CC1=NN(Cc2nc3cc(ccc3s2)C(F)(F)F)C(=O)c4ccccc14 |
| FDA UNII | 1PV3S9WP3D |
| UNSPSC Code | 12352200 |
| NACRES | NA.77 |
| GHS pictogram | GHS06 |
| Signal word | Danger |
| GHS hazard statements | H301-H413 |
| GHS precautionary statements | P273-P301+P310+P330 |
| Hazard symbols | T |
| Risk statements (R) | 25 |
| Safety statements (S) | 45 |
| UN transport number | UN 2811 6.1 / PGIII |
| Water hazard class (WGK) | 3 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Hazard class | Acute Tox. 3 OralAquatic Chronic 4 |
Safety & Regulations
| GHS classification | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| Water hazard class (WGK) | 3 |
| UN transport number | UN 2811 6.1 / PGIII |
| Risk statements (R) | 25 |
| Signal word | Danger |
| GHS pictogram | GHS06 |
| Hazard symbols | T |
| Safety statements (S) | 45 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| GHS hazard statements | H301-H413 |
| Hazard class | Acute Tox. 3 OralAquatic Chronic 4 |
| GHS precautionary statements | P273-P301+P310+P330 |
Applications & Uses
Uses
Antidiabetic; inhibitor (aldose reductase).