Identifikatoren & physikalische Daten
| CAS No. | 1188-21-2 |
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| Summenformel | C8H15NO3 |
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| Durchschnittliche Molmasse | 173,21 g/mol |
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| Monoisotopische Masse | 173,10519334 g/mol |
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| SMILES | CC(=O)N[C@@H](CC(C)C)C(=O)O |
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| InChIKey | WXNXCEHXYPACJF-ZETCQYMHSA-N |
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| PubChem CID | 70912 |
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| ChEMBL | CHEMBL56021 |
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| ChEBI | CHEBI:17786 |
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| EC No. | 214-706-3 |
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| DTXSID | DTXSID6045870 |
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Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
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| Polarare Oberfläche (TPSA) | 66,4 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 4 |
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| Schwere Atome | 12 |
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| Formalladung | 0 |
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| Komplexität | 177 |
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| LogP (Verteilungskoeffizient) | 0.79 |
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| Löslichkeit | 8.1 mg/mL at 25 °C |
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| Human Drugs | FDA approved drugs -> Active ingredientEMA approved medicines: Human medicine (Orphan designations) |
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| Physical Description | Solid |
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| Collision Cross Section | 140.5 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]160.24 Ų [M+K]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]150.1 Ų [M+Na]+ |
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Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 5.4% (2 of 37) of reports.WarningH315 (91.9%): 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 37 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Skin Irrit. 2 (91.9%) |
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