HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(((Benzyloxy)carbonyl)amino)butanoic acid
Z-GABA-OH · N-CARBOBENZOXY-4-AMINOBUTYRIC ACID · Cbz-4-Abu · n-cbz-gaba · Z-G-Abu-OH · Z-ABU(4)-OH · Cbz-4-Abu-OH · Z-NH-(CH2)3-OH
Identifikatoren & physikalische Daten
| CAS No. | 5105-78-2 |
|---|---|
| Summenformel | C12H15NO4 |
| Durchschnittliche Molmasse | 237,25 g/mol |
| Monoisotopische Masse | 237,10010796 g/mol |
| SMILES | O=C(O)CCCNC(=O)OCc1ccccc1 |
| InChIKey | STQMDRQJSNKUAW-UHFFFAOYSA-N |
| PubChem CID | 21184 |
| ChEMBL | CHEMBL1556967 |
| EC No. | 875-161-0 |
| DTXSID | DTXSID10199055 |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 75,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 249 |
| Schmelzpunkt | 64°C |
| Siedepunkt | 454.9±38.0 °C(Predicted) |
| Dichte | 1+-.0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Dichloromethane, Ethyl Acetate |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 4.70±0.10(Predicted) |
| Farbe | White to Almost white |
| InChI | InChI=1S/C12H15NO4/c14-11(15)7-4-8-13-12(16)17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,16)(H,14,15) |
| InChIKey | STQMDRQJSNKUAW-UHFFFAOYSA-N |
| SMILES | C(O)(=O)CCCNC(OCC1=CC=CC=C1)=O |
| CAS Datenbank | 5105-78-2 |
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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Zollcode | 2924.29.7790 |
| RTECS-Nr. | ES8137200 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
γ-Aminobutyric acid (A602920) derivative. Antineoplastic agent. Suppresses electrical induced seizures.