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HCID 12831721Erstellt: 30. Oktober 2026
(1S,4S)-2,5-Diazabicyclo[2.2.1]heptan-3-one
(1S,4S)-2,5-Diazabicyclo[2.2.1]heptan-3-one · 2,5-Diazabicyclo[2.2.1]heptan-3-one, (1S)- (9CI) · (1S,4S)-2,5-diazabicyclo[2.2.1]heptan-3-one - [D87462]
https://huagongshe.com/de/chemical/12831721
Identifikatoren & physikalische Daten
| CAS No. | 80986-21-6 |
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| Summenformel | C5H8N2O |
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| Durchschnittliche Molmasse | 112,13 g/mol |
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| Monoisotopische Masse | 112,06366288 g/mol |
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| SMILES | O=C1N[C@@H]2CN[C@H]1C2 |
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| InChIKey | QNXBWPAFCHPJMM-IMJSIDKUSA-N |
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| PubChem CID | 12831721 |
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| EC No. | 958-190-4 |
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| DTXSID | DTXSID301267187 |
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Chemische & physikalische Eigenschaften
| XLogP | -0,9 |
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| Polarare Oberfläche (TPSA) | 41,1 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 0 |
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| Schwere Atome | 8 |
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| Formalladung | 0 |
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| Komplexität | 134 |
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| Siedepunkt | 339.2±35.0 °C(Predicted) |
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| Dichte | 1.195±0.06 g/cm3(Predicted) |
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| pKa (Säurekonstante) | 15.21±0.20(Predicted) |
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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. |
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![Molekülstruktur von (1S,4S)-2,5-Diazabicyclo[2.2.1]heptan-3-one](/img/chemical/12831721.png)