HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Rac-Efavirenz
rac Efavirenz · L 741211 · D5-rac-Efavirenz · Racemic efavirenz · Efavirenz Racemate · Rac-Efavirenz (Standard) · Efavirenz, racemic mixture · 6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-Benzoxazin-2-one
Identifikatoren & physikalische Daten
| CAS No. | 1261394-62-0 |
|---|---|
| Summenformel | C14H9ClF3NO2 |
| Durchschnittliche Molmasse | 315,67 g/mol |
| Monoisotopische Masse | 315,0273907 g/mol |
| SMILES | O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1 |
| InChIKey | XPOQHMRABVBWPR-UHFFFAOYSA-N |
| PubChem CID | 3203 |
| ChEMBL | CHEMBL59507 |
| EC No. | 802-855-2 |
| DTXSID | DTXSID00861416 |
Chemische & physikalische Eigenschaften
| XLogP | 4 |
|---|---|
| Polarare Oberfläche (TPSA) | 38,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 21 |
| Formalladung | 0 |
| Komplexität | 519 |
| Löslichkeit | 19.6 [ug/mL] (The mean of the results at pH 7.4)Acetone (Slightly), Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly) |
| Schmelzpunkt | 107-109oC |
| Siedepunkt | 340.6±42.0 °C(Predicted) |
| Dichte | 1.53±0.1 g/cm3(Predicted) |
| Lagerbedingungen | -20°C Freezer |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 10.24±0.40(Predicted) |
| Farbe | White to Off-White |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | 1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20) |
| InChIKey | XPOQHMRABVBWPR-UHFFFAOYSA-N |
| SMILES | FC(F)(F)C2(OC(=O)Nc3c2cc(cc3)Cl)C#CC1CC1 |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | WGK 3 |
|---|---|
| Zollcode | 2934990002 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
rac Efavirenz is a mixture of both enantiomers for Efavirenz (E425000), a nonnucleoside HIV-1 reverse transcriptase inhibitor. Antiviral.