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Methyl 1-benzylpyrrolidine-3-carboxylate
METHYL 1-BENZYLPYRROLIDINE-3-CARBOXYLATE · 1-BENZYL-PYRROLIDINE-3-CARBOXYLIC ACID METHYL ESTER · Methyl 1-benzyllpyrrolidi... · Methyl 1-benzyl-3-pyrrolidinecarboxylate · METHYL N-BENZYL-3-PYRROLIDINECARBOXYLATE · Methyl 1-benzyllpyrrolidine-3-carboxylate · MethylN-benzylpyrrolidine-3-carboxylate,97% · Methyl 1-benzylpyrrolidine-3-carboxylate 97%
Identifikatoren & physikalische Daten
| CAS No. | 17012-21-4 |
|---|---|
| Summenformel | C13H17NO2 |
| Durchschnittliche Molmasse | 219,28 g/mol |
| Monoisotopische Masse | 219,12592879 g/mol |
| SMILES | COC(=O)C1CCN(Cc2ccccc2)C1 |
| InChIKey | GDWFCUOFVSNTTG-UHFFFAOYSA-N |
| PubChem CID | 4610751 |
| EC No. | 850-372-0 |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 236 |
| Siedepunkt | 98℃/0.2mm |
| Dichte | 1.08 |
| Brechungsindex | 1.5211 |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | clear liquid |
| pKa (Säurekonstante) | 8.34±0.40(Predicted) |
| Farbe | Colorless to Light orange to Yellow |
| Löslichkeit | Sparingly soluble in water.(0.26 g/L) (25°C), |
| InChI | InChI=1S/C13H17NO2/c1-16-13(15)12-7-8-14(10-12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3 |
| InChIKey | GDWFCUOFVSNTTG-UHFFFAOYSA-N |
| SMILES | N1(CC2=CC=CC=C2)CCC(C(OC)=O)C1 |
| CAS Datenbank | 17012-21-4 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| Zollcode | 2933998090 |
Anwendungen & Verwendung
Verwenden
It is used as pharmaceutical intermediate. Benzoylthiophenes are allosteric enhancers (AE) of agonist activity at the A1 adenosine receptor.