HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Minaprin
minaprine · TS-370 · Cantor · minaprin · Minaprina · Minaprinum · Minaprin diHCl · Minaprine 2HCl
Identifikatoren & physikalische Daten
| CAS No. | 25905-77-5 |
|---|---|
| Summenformel | C17H22N4O |
| Durchschnittliche Molmasse | 298,4 g/mol |
| Monoisotopische Masse | 298,17936134 g/mol |
| SMILES | Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 |
| InChIKey | LDMWSLGGVTVJPG-UHFFFAOYSA-N |
| PubChem CID | 4199 |
| ChEMBL | CHEMBL278819 |
| ChEBI | CHEBI:51038 |
| EC No. | 247-329-8 |
| DTXSID | DTXSID5048477 |
| Lokaler Name | Minaprin |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 50,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 22 |
| Formalladung | 0 |
| Komplexität | 316 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| LogP (Verteilungskoeffizient) | 22.03 |
| Löslichkeit | 7.01e-02 g/LDMSO : ≥ 35 mg/mL (117.30 mM) |
| Schmelzpunkt | 122 °C122° |
| Physical Description | Solid |
| Collision Cross Section | 172.37 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Siedepunkt | 531.2±50.0 °C(Predicted) |
| Dichte | 1.156±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Store at -20°C |
| pKa (Säurekonstante) | 6.80±0.10(Predicted) |
| Hauptanwendungen | forensics and toxicologypharmaceutical (small molecule) |
| InChI | 1S/C17H22N4O.2ClH/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)2*1H |
| InChIKey | GNUCGROXDZMCJI-UHFFFAOYSA-N |
| SMILES | Cl.Cl.Cc1cc(nnc1NCCN2CCOCC2)-c3ccccc3 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| RTECS-Nr. | QE3477830 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
muscle relaxant (skeletal)