Identifikatoren & physikalische Daten
| CAS No. | 49745-95-1 |
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| Summenformel | C18H24ClNO3 |
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| Durchschnittliche Molmasse | 337,8 g/mol |
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| Monoisotopische Masse | 337,14447131 g/mol |
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| SMILES | CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl |
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| InChIKey | BQKADKWNRWCIJL-UHFFFAOYSA-N |
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| PubChem CID | 65324 |
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| ChEMBL | CHEMBL1200418 |
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| EC No. | 256-464-1 |
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| DTXSID | DTXSID30964383 |
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Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 72,7 |
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| H-Brücken-Donoren | 5 |
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| H-Brücken-Akzeptoren | 4 |
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| Frei drehbare Bindungen | 7 |
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| Schwere Atome | 23 |
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| Formalladung | 0 |
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| Komplexität | 305 |
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| Human Drugs | FDA approved drugs -> Active ingredient |
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| Collision Cross Section | 168 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
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| CAS Datenbank | 52663-81-7 |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (95.6%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 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 | Acute Tox. 4 (95.6%) |
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| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Dobutamine hydrochloridevNo-DILI-concernNo matchDOI:10.1016/j.drudis.2016.02.015 |
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| Gefahrenklasse | IRRITANT |
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