Identifikatoren & physikalische Daten
| CAS No. | 132121-93-8 |
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| Summenformel | C9H11N3S |
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| Durchschnittliche Molmasse | 193,27 g/mol |
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| Monoisotopische Masse | 193,06736854 g/mol |
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| SMILES | C/C(=N\NC(N)=S)c1ccccc1 |
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| InChIKey | JMULZUQMMLAALR-YRNVUSSQSA-N |
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| PubChem CID | 5776548 |
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| ChEMBL | CHEMBL74689 |
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| EC No. | 176-777-6 |
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Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
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| Polarare Oberfläche (TPSA) | 82,5 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 13 |
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| Formalladung | 0 |
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| Komplexität | 207 |
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| Löslichkeit | 17.1 [ug/mL] (The mean of the results at pH 7.4) |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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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| Hazard Classes and Categories | Acute Tox. 2 (100%) |
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