Identifikatoren & physikalische Daten
| CAS No. | 34183-22-7 |
|---|
| Summenformel | C21H28ClNO3 |
|---|
| Durchschnittliche Molmasse | 377,9 g/mol |
|---|
| Monoisotopische Masse | 377,17577144 g/mol |
|---|
| SMILES | CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1.Cl |
|---|
| InChIKey | XWIHRGFIPXWGEF-UHFFFAOYSA-N |
|---|
| PubChem CID | 36708 |
|---|
| ChEMBL | CHEMBL1201063 |
|---|
| ChEBI | CHEBI:8466 |
|---|
| EC No. | 251-867-9 |
|---|
| DTXSID | DTXSID101017233 |
|---|
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 58,6 |
|---|
| H-Brücken-Donoren | 3 |
|---|
| H-Brücken-Akzeptoren | 4 |
|---|
| Frei drehbare Bindungen | 11 |
|---|
| Schwere Atome | 26 |
|---|
| Formalladung | 0 |
|---|
| Komplexität | 368 |
|---|
| Löslichkeit | >56.7 [ug/mL] (The mean of the results at pH 7.4) |
|---|
| Human Drugs | FDA approved drugs -> Active ingredient |
|---|
| Collision Cross Section | 177.2 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
|---|
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 154 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
|---|
| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Propafenone hydrochloridevLess-DILI-concern3Adverse reactionsDOI:10.1016/j.drudis.2016.02.015 |
|---|
