HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
tert-Butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
tert-butyl (S)-3-hydroxypyrrolidine-1-carboxylate · (S)-TERT-BUTYL 3-HYDROXYPYRROLIDINE-1-CARBOXYLATE · (S)-1-BOC-3-HYDROXYPYRROLIDINE · (S)-N-BOC-3-PYRROLIDINOL · (S)-1-N-Boc-3-pyrrolidinol · (S)-N-BOC-3-HYDROXYPYRROLIDINE · (S)-1-Boc-3 · Evocalcet impurity 35
Identifikatoren & physikalische Daten
| CAS No. | 101469-92-5 |
|---|---|
| Summenformel | C9H17NO3 |
| Durchschnittliche Molmasse | 187,24 g/mol |
| Monoisotopische Masse | 187,1208434 g/mol |
| SMILES | CC(C)(C)OC(=O)N1CC[C@H](O)C1 |
| InChIKey | APCBTRDHCDOPNY-ZETCQYMHSA-N |
| PubChem CID | 854055 |
| EC No. | 600-216-0 |
| DTXSID | DTXSID00357541 |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 49,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 198 |
| Schmelzpunkt | 60-64 °C (lit.) |
| Siedepunkt | 273.3±33.0 °C(Predicted) |
| Dichte | 1.142±0.06 g/cm3(Predicted) |
| Brechungsindex | 27 ° (C=1, MeOH) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| pKa (Säurekonstante) | 14.74±0.20(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to pale yellow |
| BRN | 6271108 |
| InChI | InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h7,11H,4-6H2,1-3H3/t7-/m0/s1 |
| InChIKey | APCBTRDHCDOPNY-ZETCQYMHSA-N |
| SMILES | N1(C(OC(C)(C)C)=O)CC[C@H](O)C1 |
| CAS Datenbank | 101469-92-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (83.7%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (83.7%) |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 25-37/38-41-R41-R37/38-R25 |
| Gefahrensymbole | T,Xi |
| Sicherheitshinweise (S) | 26-39-45-S45-S39-S26 |
| Gefahrenklasse | 6.1Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | Ⅲ |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
(S)-(+)-N-Boc-3-pyrrolidinol can be used as a reactant to synthesize: tert-Butyl 3-(2-bromophenoxy)pyrrolidine-1-carboxylate, which is employed as a key intermediate in the preparation of IkB-kinase IKK2 inhibitor. Dimethoxy-pyrrolidylquinazoline , and peptidomimetic quinoline derivatives.