HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Diphenylpyralin
P-253 · Dayfen · AN1041 · Mepiben · Hystryl · Hispril · Belfene · AN 1041
Identifikatoren & physikalische Daten
| CAS No. | 147-20-6 |
|---|---|
| Summenformel | C19H23NO |
| Durchschnittliche Molmasse | 281,4 g/mol |
| Monoisotopische Masse | 281,17796436 g/mol |
| SMILES | CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 |
| InChIKey | OWQUZNMMYNAXSL-UHFFFAOYSA-N |
| PubChem CID | 3103 |
| ChEMBL | CHEMBL1492 |
| ChEBI | CHEBI:59788 |
| EC No. | 205-686-7 |
| DTXSID | DTXSID3022952 |
| Lokaler Name | Diphenylpyralin |
Chemische & physikalische Eigenschaften
| XLogP | 3,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 12,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 21 |
| Formalladung | 0 |
| Komplexität | 268 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| LogP (Verteilungskoeffizient) | 3.7 |
| Löslichkeit | 1.88e-02 g/LDMF: 30 mg/ml,DMSO: 30 mg/ml,Ethanol: 30 mg/ml,Ethanol:PBS (pH 7.2) (1:1): 0.5 mg/ml |
| Human Drugs | Pharmaceuticals |
| Physical Description | Solid |
| Collision Cross Section | 172.19 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Siedepunkt | 424.06°C (rough estimate) |
| Dichte | 1.0423 (rough estimate) |
| Brechungsindex | 1.5000 (estimate) |
| Lagerbedingungen | Store at -20°C |
| Aggregatzustand | A crystalline solid |
| Farbe | White to off-white |
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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| UN-Transportnummer | 3249 |
| Gefahrenklasse | 6.1(b) |
| Verpackungsgruppe | III |
Herstellung & Synthese
synthetische
Diphenylpyraline synthesis via coupling of 4-hydroxy-1-methylpiperidine with benzhydrylbromide.