4-Tert-butyl-2-[1-(4-tert-butyl-4,5-dihydrooxazol-2-yl)-1-methyl-ethyl]-4,5-dihydrooxazole
(4S,4'S)-2,2'-(Propane-2,2-diyl)bis(4-(tert-butyl)-4,5-dihydrooxazole) · 2,2'-ISOPROPYLIDENEBIS[(4S)-4-TERT-BUTYL-2-OXAZOLINE] · (S,S)-(-)-2,2 · (S,S)-(-)-2,2'Isopropylidenebisbutyloxazoline · 2,2-isopropylidenebis((4S)-4-tert-butyl-2-oxazol · 2,2-Bis[(4S)-4-tert-butyl-2-oxazolin-2-yl]propane · 2,2’-Isopropylidenebis[(S)-4-(tert-butyl)-2-oxazoline · (S,S)-(-)-2,2-BIS(4-TERT-BUTYL-2-OXAZOLIN-2-YL)PROPANE
![Molekülstruktur von 4-Tert-butyl-2-[1-(4-tert-butyl-4,5-dihydrooxazol-2-yl)-1-methyl-ethyl]-4,5-dihydrooxazole](/img/chemical/495276.png)
Identifikatoren & physikalische Daten
| CAS No. | 131833-93-7 |
|---|---|
| Summenformel | C17H30N2O2 |
| Durchschnittliche Molmasse | 294,4 g/mol |
| Monoisotopische Masse | 294,2307282 g/mol |
| SMILES | CC(C)(C1=NC(C(C)(C)C)CO1)C1=NC(C(C)(C)C)CO1 |
| InChIKey | DPMGLJUMNRDNMX-UHFFFAOYSA-N |
| PubChem CID | 495276 |
| DTXSID | DTXSID20927361 |
Chemische & physikalische Eigenschaften
| XLogP | 4 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 21 |
| Formalladung | 0 |
| Komplexität | 422 |
| Schmelzpunkt | 89-91 °C(lit.) |
| Siedepunkt | 350.4±25.0 °C(Predicted) |
| Dichte | 1.04±0.1 g/cm3(Predicted) |
| Brechungsindex | -118 ° (C=1, CHCl3) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | insol H2Osol all common organic solvents |
| pKa (Säurekonstante) | 5.69±0.70(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to light yellow |
| InChI | InChI=1S/C17H30N2O2/c1-15(2,3)11-9-20-13(18-11)17(7,8)14-19-12(10-21-14)16(4,5)6/h11-12H,9-10H2,1-8H3/t11-,12-/m1/s1 |
| InChIKey | DPMGLJUMNRDNMX-VXGBXAGGSA-N |
| SMILES | C(C1=N[C@@H](C(C)(C)C)CO1)(C1=N[C@@H](C(C)(C)C)CO1)(C)C |
| CAS Datenbank | 131833-93-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| Zollcode | 29349990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Chiral catalyst for asymmetric synthesis. C2 symmetric ligand for enantioselective catalysis. Easily forms bidentate coordination complexes due to the strong affinity of the oxazoline nitrogen for various metals.
Herstellung & Synthese
synthetische
(S,S)-(-)-2,2'-ISOPROPYLIDENEBIS(4-TERT-BUTYL-2-OXAZOLINE) is readily prepared from chiral β-amino alcohols using standard methods for the synthesis of 2-oxazolines.