Identifikatoren & physikalische Daten
| CAS No. | 498-95-3 |
|---|
| Summenformel | C6H11NO2 |
|---|
| Durchschnittliche Molmasse | 129,16 g/mol |
|---|
| Monoisotopische Masse | 129,07897859 g/mol |
|---|
| SMILES | O=C(O)C1CCCNC1 |
|---|
| InChIKey | XJLSEXAGTJCILF-UHFFFAOYSA-N |
|---|
| PubChem CID | 4498 |
|---|
| ChEMBL | CHEMBL277498 |
|---|
| ChEBI | CHEBI:116931 |
|---|
| EC No. | 207-873-9 |
|---|
| DTXSID | DTXSID00870568 |
|---|
Chemische & physikalische Eigenschaften
| XLogP | -2,9 |
|---|
| Polarare Oberfläche (TPSA) | 49,3 |
|---|
| H-Brücken-Donoren | 2 |
|---|
| H-Brücken-Akzeptoren | 3 |
|---|
| Frei drehbare Bindungen | 1 |
|---|
| Schwere Atome | 9 |
|---|
| Formalladung | 0 |
|---|
| Komplexität | 114 |
|---|
| Löslichkeit | 0.4 [ug/mL] (The mean of the results at pH 7.4) |
|---|
| Collision Cross Section | 124.6 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
|---|
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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
|---|
