HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-{[(Tert-butoxy)carbonyl]amino}adamantane-1-carboxylic acid
3-(Boc-amino)-adamantane-1-carboxylic acid · 3-((Tert-butoxycarbonyl)amino)adamantane-1-carboxylic acid · Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-
![Molekülstruktur von 3-{[(Tert-butoxy)carbonyl]amino}adamantane-1-carboxylic acid](/img/chemical/67321908.png)
Identifikatoren & physikalische Daten
| CAS No. | 71740-76-6 |
|---|---|
| Summenformel | C16H25NO4 |
| Durchschnittliche Molmasse | 295,37 g/mol |
| Monoisotopische Masse | 295,17835828 g/mol |
| SMILES | CC(C)(C)OC(=O)NC12CC3CC(C1)CC(C(=O)O)(C3)C2 |
| InChIKey | UQFIEGHBAUBUKC-UHFFFAOYSA-N |
| PubChem CID | 67321908 |
| EC No. | 868-699-2 |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 75,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 21 |
| Formalladung | 0 |
| Komplexität | 465 |
| Schmelzpunkt | 180-181 °C |
| Siedepunkt | 443.1±24.0 °C(Predicted) |
| Dichte | 1.21±0.1 g/cm3(Predicted) |
| pKa (Säurekonstante) | 4.65±0.40(Predicted) |
| InChI | InChI=1S/C16H25NO4/c1-14(2,3)21-13(20)17-16-7-10-4-11(8-16)6-15(5-10,9-16)12(18)19/h10-11H,4-9H2,1-3H3,(H,17,20)(H,18,19) |
| InChIKey | UQFIEGHBAUBUKC-UHFFFAOYSA-N |
| SMILES | C12(C(O)=O)CC3CC(CC(NC(OC(C)(C)C)=O)(C3)C1)C2 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Alarmwort | Warnung |
| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H315 |
Anwendungen & Verwendung
Verwenden
3-((tert-butoxycarbonyl)amino)adamantane-1-carboxylic acid is an organic compound containing an adamantane skeleton. It is primarily used as a pharmaceutical intermediate and an amino-protected synthetic building block. It is suitable for the construction of drug candidate molecules, the preparation of amide derivatives, and structural optimization studies.