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1-Desoxy-1-(octylamino)-D-glucitol
N-OCTYL-D-GLUCAMINE · (2R,3R,4R,5S)-6-(OctylaMino)hexane-1,2,3,4,5-pentaol · NAPRO-005 · N-OCTYLGLUCAMINE · N-n-octylglucamine · N-N-OCTYL-D-GLUCAMINE · Ketoprofen Impurity 31 · Crisaborole lmpurity 88
Identifikatoren & physikalische Daten
| CAS No. | 23323-37-7 |
|---|---|
| Summenformel | C14H31NO5 |
| Durchschnittliche Molmasse | 293,4 g/mol |
| Monoisotopische Masse | 293,22022309 g/mol |
| SMILES | CCCCCCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |
| InChIKey | ZRRNJJURLBXWLL-REWJHTLYSA-N |
| PubChem CID | 90064 |
| EC No. | 245-582-9 |
| DTXSID | DTXSID70177874 |
| Lokaler Name | 1-Desoxy-1-(octylamino)-D-glucitol |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 113 |
| H-Brücken-Donoren | 6 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 13 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 218 |
| Schmelzpunkt | 121-124 °C(lit.) |
| Siedepunkt | 524.7±50.0 °C(Predicted) |
| Dichte | 1.139±0.06 g/cm3(Predicted) |
| Brechungsindex | -19 ° (C=0.5, MeOH) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly, Heated), Water (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 13.47±0.20(Predicted) |
| Farbe | White to Off-White |
| InChI | InChI=1S/C14H31NO5/c1-2-3-4-5-6-7-8-15-9-11(17)13(19)14(20)12(18)10-16/h11-20H,2-10H2,1H3/t11-,12+,13+,14+/m0/s1 |
| InChIKey | ZRRNJJURLBXWLL-REWJHTLYSA-N |
| SMILES | C(NCCCCCCCC)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O |
| CAS Datenbank | 23323-37-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.Not ClassifiedAggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24743 |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29221990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1-Deoxy-1-(octylamino)-D-glucitol is used in the preparation of Dexketoprofen Trometamol.