HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-(Diphenylmethyl)azetidin-3-ol
1-BENZHYDRYLAZETIDIN-3-OL · 1-BENZHYDRYL-3-AZETIDINOL · NSC 319045 · 1-BenzhydryL · Baricitinib-008 · BUTTPARK 37\04-13 · 1-Benzydrylazetan-3-ol · 1-Benzhydryl-3-azetanol
Identifikatoren & physikalische Daten
| CAS No. | 18621-17-5 |
|---|---|
| Summenformel | C16H17NO |
| Durchschnittliche Molmasse | 239,31 g/mol |
| Monoisotopische Masse | 239,13101416 g/mol |
| SMILES | OC1CN(C(c2ccccc2)c2ccccc2)C1 |
| InChIKey | MMAJXKGUZYDTHV-UHFFFAOYSA-N |
| PubChem CID | 330448 |
| ChEMBL | CHEMBL3763552 |
| EC No. | 606-074-6 |
| DTXSID | DTXSID20940050 |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 232 |
| Schmelzpunkt | 106 °C |
| Siedepunkt | 353.8±42.0 °C(Predicted) |
| Dichte | 1.189±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 14.24±0.20(Predicted) |
| Farbe | Off-White to Pale Yellow |
| InChI | InChI=1S/C16H17NO/c18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2 |
| InChIKey | MMAJXKGUZYDTHV-UHFFFAOYSA-N |
| SMILES | N1(C(C2=CC=CC=C2)C2=CC=CC=C2)CC(O)C1 |
| CAS Datenbank | 18621-17-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.DangerH314 (86.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 7 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 23-08-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32830 |
| Hazard Classes and Categories | Skin Corr. 1B (86.7%) |
| UN-Transportnummer | UN3259 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi,C |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-37/39 |
| Gefahrenklasse | 8 |
Anwendungen & Verwendung
Verwenden
1-(Diphenylmethyl)-3-hydroxyazetidine is used to identify inhibitors of CYP 3A4.