HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Lixivaptan
CS-780 · N-(3-Chloro-4-(10,11-dihydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)phenyl)-5-fluoro-2-methylbenzamide · VPA 985 · LIXIVAPTAN · Lixivaptan (VPA-985) · LIXIVAPTAN, 10 mM in DMSO · VPA985 · LIXIVAPTAN (VPA 985)
Identifikatoren & physikalische Daten
| CAS No. | 168079-32-1 |
|---|---|
| Summenformel | C27H21ClFN3O2 |
| Durchschnittliche Molmasse | 473,9 g/mol |
| Monoisotopische Masse | 473,13063281 g/mol |
| SMILES | Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1 |
| InChIKey | PPHTXRNHTVLQED-UHFFFAOYSA-N |
| PubChem CID | 172997 |
| ChEMBL | CHEMBL49429 |
| EC No. | 605-500-8 |
| DTXSID | DTXSID00168472 |
Chemische & physikalische Eigenschaften
| XLogP | 4,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 34 |
| Formalladung | 0 |
| Komplexität | 753 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Schmelzpunkt | >114°C (dec.) |
| Siedepunkt | 626.5±55.0 °C(Predicted) |
| Dichte | 1.32 |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO: soluble20mg/mL, clear |
| pKa (Säurekonstante) | 11.86±0.70(Predicted) |
| Aggregatzustand | powder |
| Farbe | white to beige |
| InChI | InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33) |
| InChIKey | PPHTXRNHTVLQED-UHFFFAOYSA-N |
| SMILES | C(NC1=CC=C(C(N2C3=CC=CC=C3CN3C=CC=C3C2)=O)C(Cl)=C1)(=O)C1=CC(F)=CC=C1C |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
Anwendungen & Verwendung
Verwenden
Lixivaptan is a drug used in the treatment and prevention of cardiovascular diseases.