HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 98909Erstellt: 26. Oktober 2026
Methyl-1-benzyl-5-oxopyrrolidin-3-carboxylat
NSC 176916 · METHYL 1-BENZYL-5-OXO-3-PYRROLIDINECARBOXYLATE · Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate 97% · Methyl 1-benzyl-5-oxo-3-pyrrolidine-carboxylate,98% · Methyl 5-oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylate · 1-Benzyl-5-oxo-3-pyrrolidinecarboxylic acid methyl ester · N-Benzyl-5-oxopyrrolidine-3-carboxylic acid methyl ester · Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate - [M13556]
https://huagongshe.com/de/chemical/98909
Identifikatoren & physikalische Daten
| CAS No. | 51535-00-3 |
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| Summenformel | C13H15NO3 |
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| Durchschnittliche Molmasse | 233,26 g/mol |
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| Monoisotopische Masse | 233,10519334 g/mol |
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| SMILES | COC(=O)C1CC(=O)N(Cc2ccccc2)C1 |
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| InChIKey | WTRWSSDZHQOPJI-UHFFFAOYSA-N |
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| PubChem CID | 98909 |
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| ChEMBL | CHEMBL1606750 |
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| EC No. | 257-257-9 |
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| DTXSID | DTXSID501248434 |
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| Lokaler Name | Methyl-1-benzyl-5-oxopyrrolidin-3-carboxylat |
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Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
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| Polarare Oberfläche (TPSA) | 46,6 |
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| H-Brücken-Donoren | 0 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 4 |
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| Schwere Atome | 17 |
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| Formalladung | 0 |
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| Komplexität | 297 |
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| Löslichkeit | >35 [ug/mL] (The mean of the results at pH 7.4) |
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| Schmelzpunkt | 63-66 °C (lit.) |
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| Siedepunkt | 375.51°C (rough estimate) |
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| Dichte | 1.1475 (rough estimate) |
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| Brechungsindex | 1.5310 (estimate) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| pKa (Säurekonstante) | -1.82±0.40(Predicted) |
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| Aggregatzustand | Powder |
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| Farbe | White to slightly yellow |
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| InChI | InChI=1S/C13H15NO3/c1-17-13(16)11-7-12(15)14(9-11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3 |
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| InChIKey | WTRWSSDZHQOPJI-UHFFFAOYSA-N |
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| SMILES | N1(CC2=CC=CC=C2)C(=O)CC(C(OC)=O)C1 |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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. |
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| Hazard Classes and Categories | Acute Tox. 4 (100%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| Zollcode | 29337900 |
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| R-Sätze (R) | 36/37/38 |
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| Sicherheitshinweise (S) | 24/25-60-37-26 |
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| Gefahrenklasse | IRRITANT |
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| Lagerklasse | 13 - Non Combustible Solids |
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