Identifikatoren & physikalische Daten
| CAS No. | 133671-70-2 |
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| Summenformel | C18H19N3S |
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| Durchschnittliche Molmasse | 309,4 g/mol |
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| Monoisotopische Masse | 309,12996879 g/mol |
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| SMILES | CN1CCN(c2cc(-c3cccs3)nc3ccccc23)CC1 |
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| InChIKey | OHIXLXNUKMHJJF-UHFFFAOYSA-N |
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| PubChem CID | 453076 |
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| ChEMBL | CHEMBL49256 |
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| EC No. | 167-561-2 |
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| DTXSID | DTXSID40332372 |
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Chemische & physikalische Eigenschaften
| XLogP | 3,5 |
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| Polarare Oberfläche (TPSA) | 47,6 |
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| H-Brücken-Donoren | 0 |
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| H-Brücken-Akzeptoren | 4 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 22 |
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| Formalladung | 0 |
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| Komplexität | 369 |
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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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
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| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (100%) |
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