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(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
(2S,4R)-1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid · BOC-HYP-OH · BOC-HYP · TRANS-N-(TERT-BUTOXYCARBONYL)-4-HYDROXY-L-PROLINE · BOC-L-HYP-OH · N-BOC-L-HYDROXYPROLINE · BOC-TRANS-4-HYDROXY-L-PROLINE · (4R)-1-(tert-Butoxycarbonyl)-4-hydroxy-L-proline
![Molekülstruktur von (2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid](/img/chemical/88804.png)
Identifikatoren & physikalische Daten
| CAS No. | 13726-69-7 |
|---|---|
| Summenformel | C10H17NO5 |
| Durchschnittliche Molmasse | 231,25 g/mol |
| SMILES | CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)O |
| InChIKey | BENKAPCDIOILGV-RQJHMYQMSA-N |
| PubChem CID | 88804 |
| EC No. | 604-011-7 |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 87,1 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 296 |
| Schmelzpunkt | 123-127 °C(lit.) |
| Siedepunkt | 390.9±42.0 °C(Predicted) |
| Dichte | 1.312±0.06 g/cm3(Predicted) |
| Brechungsindex | -68 ° (C=1, MeOH) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.very faint turbidity |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 3.80±0.40(Predicted) |
| Farbe | White to off-white |
| BRN | 4295484 |
| Hauptanwendungen | peptide synthesis |
| InChI | 1S/C10H17NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h6-7,12H,4-5H2,1-3H3,(H,13,14)/t6-,7+/m1/s1 |
| InChIKey | BENKAPCDIOILGV-RQJHMYQMSA-N |
| SMILES | CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(O)=O |
| CAS Datenbank | 13726-69-7(CAS DataBase Reference) |
| EPA chemische Informationen | (2S,4R)-1-tert-Butyl 4-hydroxy-1,2-pyrrolidinecarboxylate (13726-69-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 60% (6 of 10) of all reports.DangerH315 (40%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 20-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19196 |
| Hazard Classes and Categories | Skin Irrit. 2 (40%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2933 99 80 |
| Sicherheitshinweise (S) | 22-24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Boc-Hyp-OH is used in the preparation of hydroxyproline derivatives. It is an intermediate in the synthesis of Fosinopril-d5 Sodium Salt (F727803), the labeled analogue of Fosinopril Sodium Salt (F727800), a phosphinic acid containing angiotensin converting enzyme (ACE) inhibitor. Antihypertensive.