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Azacyclonol
AZACYCLONOL · ALPHA,ALPHA-DIPHENYL-4-PIPERIDINEMETHANOL · Azacyclanol · alpha,alpha-diphenyl-4-piperidinemethano · mer17 · MER 17 · Calmeran · Frenquel
Identifikatoren & physikalische Daten
| CAS No. | 115-46-8 |
|---|---|
| Summenformel | C18H21NO |
| Durchschnittliche Molmasse | 267,4 g/mol |
| Monoisotopische Masse | 267,16231429 g/mol |
| SMILES | OC(c1ccccc1)(c1ccccc1)C1CCNCC1 |
| InChIKey | ZMISODWVFHHWNR-UHFFFAOYSA-N |
| PubChem CID | 15723 |
| ChEMBL | CHEMBL127508 |
| ChEBI | CHEBI:93706 |
| EC No. | 204-092-5 |
| DTXSID | DTXSID2045280 |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 32,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 268 |
| Arzneimittel | DEA NFLIS-Drug Category -> Depressants and TranquilizersPharmaceuticals -> Metabolite of Fexofenadine |
| Löslichkeit | >40.1 [ug/mL] (The mean of the results at pH 7.4)Chloroform, Methanol (Slightly, Sonicated) |
| Collision Cross Section | 159.3 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 160-163 °C |
| Siedepunkt | 410.55°C (rough estimate) |
| Dichte | 1.0449 (rough estimate) |
| Dampfdruck | 0Pa at 25℃ |
| Brechungsindex | 1.5100 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| pKa (Säurekonstante) | 13.32±0.29(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to light beige |
| InChI | InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 |
| InChIKey | ZMISODWVFHHWNR-UHFFFAOYSA-N |
| SMILES | C(O)(C1CCNCC1)(C1=CC=CC=C1)C1=CC=CC=C1 |
| CAS Datenbank | 115-46-8(CAS DataBase Reference) |
| NIST chemische Informationen | Azacyclonol(115-46-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 17 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 09-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5946 |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | WGK 3 highly water endangering |
| Zollcode | 29333999 |
| RTECS-Nr. | TN0470000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2 |
Anwendungen & Verwendung
Beschreibung
alpha,alpha-Diphenyl-4-piperidinomethanol is an important organic synthetic substance for the synthesis of diphenyl-4-piperidinomethanol. It is also used as a pharmaceutical intermediate in the preparation of terfenadine and Fexofenadine hydrochloride.
Verwenden
Anxiolytic;H1 antagonist