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5-[1-Hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]salicylamidmonohydrochlorid
LABETALOL HCL · normodyne · 5-[1-HYDROXY-2-[(1-METHYL-3-PHENYLPROPYL)-AMINO]ETHYL]SALICYLAMIDE HYDROCHLORIDE · ipolab · labelol · ah5158a · amipress · Trandate
![Molekülstruktur von 5-[1-Hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]salicylamidmonohydrochlorid](/img/chemical/71412.png)
Identifikatoren & physikalische Daten
| CAS No. | 32780-64-6 |
|---|---|
| Summenformel | C19H25ClN2O3 |
| Durchschnittliche Molmasse | 364,9 g/mol |
| Monoisotopische Masse | 364,15537034 g/mol |
| SMILES | CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1.Cl |
| InChIKey | WQVZLXWQESQGIF-UHFFFAOYSA-N |
| PubChem CID | 71412 |
| ChEMBL | CHEMBL1200323 |
| ChEBI | CHEBI:6344 |
| EC No. | 251-211-1 |
| DTXSID | DTXSID0044654 |
| Lokaler Name | 5-[1-Hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]salicylamidmonohydrochlorid |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 95,6 |
|---|---|
| H-Brücken-Donoren | 5 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 25 |
| Formalladung | 0 |
| Komplexität | 385 |
| Human Drugs | Breast FeedingLactationMilk, HumanAntihypertensive AgentsAdrenergic Beta-AntagonistsAntiarrhythmicsFDA approved drugs -> Active ingredient |
| Collision Cross Section | 177.6 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 187-189° |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | H2O: soluble |
| Aggregatzustand | powder |
| Farbe | white |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | InChI=1S/C19H24N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) |
| InChIKey | WQVZLXWQESQGIF-UHFFFAOYSA-N |
| SMILES | C1(C(O)CNC(C)CCC2=CC=CC=C2)C=CC(O)=C(C(=O)N)C=1.Cl |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 3.4% (2 of 59) of reports.WarningH302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 59 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Labetalol hydrochloride: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzamide, 2-hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]-, monohydrochloride: Environment tier I assessment |
| Hazard Classes and Categories | Acute Tox. 4 (93.2%) |
| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Labetalol hydrochloridevMost-DILI-concern8Warnings & precautionsDOI:10.1016/j.drudis.2016.02.015 |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2924296000 |
| RTECS-Nr. | CV5376000 |
| R-Sätze (R) | 22 |
| Toxizität | LD50 in male, female mice, male, female rats (mg/kg): 114, 120, 113, 107 i.p.47, 54, 60, 53 i.v.1450, 1800, 4550, 4000 orally (Shimpo) |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) |
Anwendungen & Verwendung
Verwenden
vasoconstrictor