HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Urapidil
URAPIDIL · ebrantil · Urapidil Urapidil · BKU · b-66256 · Eupressyl · Mediatensyl · UrapidilC20H29N503
Identifikatoren & physikalische Daten
| CAS No. | 34661-75-1 |
|---|---|
| Summenformel | C20H29N5O3 |
| Durchschnittliche Molmasse | 387,5 g/mol |
| Monoisotopische Masse | 387,2270398 g/mol |
| SMILES | COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 |
| InChIKey | ICMGLRUYEQNHPF-UHFFFAOYSA-N |
| PubChem CID | 5639 |
| ChEMBL | CHEMBL279229 |
| ChEBI | CHEBI:32278 |
| EC No. | 252-130-4 |
| DTXSID | DTXSID9021425 |
| Lokaler Name | Urapidil |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 68,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 28 |
| Formalladung | 0 |
| Komplexität | 588 |
| Arzneimittel | PharmaceuticalsPharmaceuticals -> Listed in ZINC15 |
| LogP (Verteilungskoeffizient) | 1.6 |
| Collision Cross Section | 178.64 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 156-158° |
| Siedepunkt | 513.42°C (rough estimate) |
| Dichte | 1.2058 (rough estimate) |
| Brechungsindex | 1.7600 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO: 25 mg/mL (64.52 mM)Water: < 0.1 mg/mL (insoluble) |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 7.10(at 25℃) |
| Farbe | White to Light yellow to Light orange |
| Merck | 14,9865 |
| InChI | InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 |
| InChIKey | ICMGLRUYEQNHPF-UHFFFAOYSA-N |
| SMILES | C1(=O)N(C)C(NCCCN2CCN(C3=CC=CC=C3OC)CC2)=CC(=O)N1C |
| CAS Datenbank | 34661-75-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.7% (1 of 148) of reports.WarningH302 (99.3%): 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 148 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (99.3%) |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)UrapidilDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
| Zollcode | 2933.59.8000 |
| RTECS-Nr. | YQ9862000 |
| R-Sätze (R) | 22-36/37/38 |
| Toxizität | LD50 in male mice, rats (mg/kg): 750, 550 orally260, 145 i.v. (Koenig) |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26 |
Anwendungen & Verwendung
Verwenden
antihypertensive