Identifikatoren & physikalische Daten
| CAS No. | 127243-85-0 |
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| Summenformel | C20H20BrN3O2S |
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| Durchschnittliche Molmasse | 446,4 g/mol |
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| Monoisotopische Masse | 445,04595998 g/mol |
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| SMILES | O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12 |
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| InChIKey | ZKZXNDJNWUTGDK-NSCUHMNNSA-N |
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| PubChem CID | 449241 |
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| ChEMBL | CHEMBL104264 |
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| ChEBI | CHEBI:47495 |
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| EC No. | 675-767-3 |
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| DTXSID | DTXSID801022528 |
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Chemische & physikalische Eigenschaften
| XLogP | 3,5 |
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| Polarare Oberfläche (TPSA) | 79,5 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 5 |
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| Frei drehbare Bindungen | 8 |
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| Schwere Atome | 27 |
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| Formalladung | 0 |
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| Komplexität | 570 |
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| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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. 4 (100%) |
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