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HCID 75526Erstellt: 27. Oktober 2026
Diethyl-2,4-dimethylpyrrol-3,5-dicarboxylat
DIETHYL 2,4-DIMETHYL-1H-PYRROLE-3,5-DICARBOXYLATE · DIETHYL 3,5-DI · Knorr's pyrrole · TIMTEC-BB SBB003220 · RARECHEM AL BI 0939 · Sunitinib Impurity 34 · 2,4-Dimethyl-3,5-dicarbethoxypyrrole · 2,4-Dimethyl-3,5-diethoxycarbonyl-pyrrole
https://huagongshe.com/de/chemical/75526
Identifikatoren & physikalische Daten
| CAS No. | 2199-55-5 |
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| Summenformel | C12H17NO4 |
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| Durchschnittliche Molmasse | 239,27 g/mol |
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| Monoisotopische Masse | 239,11575802 g/mol |
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| SMILES | CCOC(=O)c1[nH]c(C)c(C(=O)OCC)c1C |
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| InChIKey | XSBSXJAYEPDGSF-UHFFFAOYSA-N |
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| PubChem CID | 75526 |
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| ChEMBL | CHEMBL1596751 |
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| EC No. | 219-431-2 |
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| DTXSID | DTXSID60947225 |
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| Lokaler Name | Diethyl-2,4-dimethylpyrrol-3,5-dicarboxylat |
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Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
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| Polarare Oberfläche (TPSA) | 68,4 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 4 |
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| Frei drehbare Bindungen | 6 |
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| Schwere Atome | 17 |
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| Formalladung | 0 |
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| Komplexität | 292 |
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| Schmelzpunkt | 135-136 °C(lit.) |
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| Siedepunkt | 381.93°C (rough estimate) |
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| Dichte | 1.1724 (rough estimate) |
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| Brechungsindex | 1.5300 (estimate) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| Aggregatzustand | powder to crystal |
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| pKa (Säurekonstante) | 14.69±0.50(Predicted) |
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| Farbe | Light yellow to Yellow to Orange |
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| InChI | InChI=1S/C12H17NO4/c1-5-16-11(14)9-7(3)10(13-8(9)4)12(15)17-6-2/h13H,5-6H2,1-4H3 |
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| InChIKey | XSBSXJAYEPDGSF-UHFFFAOYSA-N |
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| SMILES | N1C(C)=C(C(OCC)=O)C(C)=C1C(OCC)=O |
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| LogP (Verteilungskoeffizient) | 3.850 (est) |
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| CAS Datenbank | 2436-79-5(CAS DataBase Reference) |
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| NIST chemische Informationen | 1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl ester(2436-79-5) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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. |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| Zollcode | 29339900 |
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| R-Sätze (R) | 36/37/38 |
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| Gefahrensymbole | Xi |
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| hazard_note | Irritant |
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| Sicherheitshinweise (S) | 24/25 |
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