HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Metergolin
mce · ahr3009 · Lyserdol · liserdol · metergolin · metergolina · METERGOLINE · methergoline
Identifikatoren & physikalische Daten
| CAS No. | 17692-51-2 |
|---|---|
| Summenformel | C25H29N3O2 |
| Durchschnittliche Molmasse | 403,5 g/mol |
| Monoisotopische Masse | 403,22597718 g/mol |
| SMILES | CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 |
| InChIKey | WZHJKEUHNJHDLS-QTGUNEKASA-N |
| PubChem CID | 28693 |
| ChEMBL | CHEMBL19215 |
| ChEBI | CHEBI:64216 |
| EC No. | 241-686-3 |
| DTXSID | DTXSID5042584 |
| Lokaler Name | Metergolin |
Chemische & physikalische Eigenschaften
| XLogP | 3,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 30 |
| Formalladung | 0 |
| Komplexität | 607 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Collision Cross Section | 197.6 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]196.35 Ų [M+H]+ [CCS Type: TW |
| Schmelzpunkt | 148-150 °C(lit.) |
| Siedepunkt | 612.5±55.0 °C(Predicted) |
| Dichte | 1.25±0.1 g/cm3(Predicted) |
| Lagerbedingungen | −20°C |
| Löslichkeit | 0.1 M HCl: 1.4 mg/mL |
| pKa (Säurekonstante) | 12.45±0.46(Predicted) |
| Aggregatzustand | solid |
| Farbe | White |
| Merck | 13,5962 |
| Stabilität | Stable for 2 years from date of purchase as supplied. Solutions in DMSO or ethaqnol may be stored at -20°C for up to 2 month. |
| InChIKey | WZHJKEUHNJHDLS-QTGUNEKASA-N |
| SMILES | C12=C3C=CC=C1[C@@]1([H])C[C@H](CN(C)[C@]1([H])CC2=CN3C)CNC(=O)OCC1C=CC=CC=1 |&1:6,9,13,r| |
| CAS Datenbank | 17692-51-2(CAS DataBase Reference) |
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 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Carbamic acid, (8.beta.)-1,6-dimethylergolin-8-ylmethyl-, phenylmethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| RTECS-Nr. | FA1070000 |
| R-Sätze (R) | 20/21/22 |
| Toxizität | LD50 in mice (mg/kg): 85 i.p., 430 orallyin rats (mg/kg): >800 orally (Beretta) |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
Metergoline is an antagonist at 5-HT1, 5-HT2, and 5-HT7 serotonin receptors. Metergoline is an analgesic; antipyretic.