HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-Benzyl-3-methyl-4-piperidon
1-BENZYL-3-METHYLPIPERIDIN-4-ONE · 1-Benzyl-3-methyl-4-piperidon · Compound Fr12997 · TIMTEC-BB SBB001741 · 1-benzyl-3-Methyl-4-piperdone · N-BeNzyl-3-methyl-4-piperidoNe · 1-Benzyl-3-methyl-4-piperidone · 1-Benzyl-3-methyl-4-piperidinone
Identifikatoren & physikalische Daten
| CAS No. | 34737-89-8 |
|---|---|
| Summenformel | C13H17NO |
| Durchschnittliche Molmasse | 203,28 g/mol |
| Monoisotopische Masse | 203,13101416 g/mol |
| SMILES | CC1CN(Cc2ccccc2)CCC1=O |
| InChIKey | OVQAJYCAXPHYNV-UHFFFAOYSA-N |
| PubChem CID | 560965 |
| EC No. | 252-176-5 |
| DTXSID | DTXSID90956224 |
| Lokaler Name | 1-Benzyl-3-methyl-4-piperidon |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 221 |
| Siedepunkt | 99°C/0.05mmHg(lit.) |
| Dichte | 1.0156 (rough estimate) |
| Brechungsindex | 1.5315-1.5335 |
| Lagerbedingungen | Sealed in dry,2-8°C |
| Löslichkeit | Chloroform, Methanol |
| pKa (Säurekonstante) | 7.11±0.40(Predicted) |
| Aggregatzustand | Liquid |
| Farbe | Clear slightly yellow to yellow |
| InChI | InChI=1S/C13H17NO/c1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3 |
| InChIKey | OVQAJYCAXPHYNV-UHFFFAOYSA-N |
| SMILES | N1(CC2=CC=CC=C2)CCC(=O)C(C)C1 |
| CAS Datenbank | 34737-89-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (75%) |
| UN-Transportnummer | 2735 |
| Zollcode | 29333990 |
| R-Sätze (R) | 34-22 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 45-36/37/39-26 |
| Gefahrenklasse | 8 |
| Verpackungsgruppe | Ⅲ |
Anwendungen & Verwendung
Verwenden
1-Benzyl-3-methyl-4-piperidone is a piperidine derivative used in the preparation of Fentanyl (F274990) analogs with analgesic activity.