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Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
2,4-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID ETHYL ESTER · Sunitinib Impurity 28 · Sunitinib Impurity 41 · Sunitinib malate INT III · Ethyl 2,4-diMethyl-1H-pyr... · 2,4-Dimethyl-3-carbethoxypyrrole · 4-dimethyl-1H-pyrrole-3-carboxylate · ETHYL 2,4-DIMETHYL-PYRROLE-3-CARBOXYLATE
Identifikatoren & physikalische Daten
| CAS No. | 2199-51-1 |
|---|---|
| Summenformel | C9H13NO2 |
| Durchschnittliche Molmasse | 167,2 g/mol |
| Monoisotopische Masse | 167,09462866 g/mol |
| SMILES | CCOC(=O)c1c(C)c[nH]c1C |
| InChIKey | QWSFDUPEOPMXCV-UHFFFAOYSA-N |
| PubChem CID | 137481 |
| ChEMBL | CHEMBL1999809 |
| EC No. | 606-885-5 |
| DTXSID | DTXSID80176414 |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 170 |
| Schmelzpunkt | 122-123°C |
| Siedepunkt | 162°C/11mmHg(lit.) |
| Dichte | 1.1222 (rough estimate) |
| Brechungsindex | 1.4680 (estimate) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Löslichkeit | DMSO (Soluble), Chloroform (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 16.44±0.50(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Red to Very Dark Red |
| InChI | InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-10-7(8)3/h5,10H,4H2,1-3H3 |
| InChIKey | QWSFDUPEOPMXCV-UHFFFAOYSA-N |
| SMILES | N1C=C(C)C(C(OCC)=O)=C1C |
| CAS Datenbank | 2199-51-1(CAS DataBase Reference) |
| NIST chemische Informationen | 2,4-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester(2199-51-1) |
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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Zollcode | 29337900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37/39-45-22 |
Anwendungen & Verwendung
Verwenden
ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate is used in the preparation of blue pyrrole dyes. It is also used as an intermediate in the synt hesis of receptor tyrosine kinase (RTK) inhibitors and their metabolites.