HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
Sunitinib Impurity 29 · Sunitinib Impurity 38 · 3,5-Dimethyl-4-(ethoxycarbonyl)- · 2,4-DIMETHYL-3-ETHOXYCARBONYL-5-FORMYLPYRROLE · Ethyl 2,4-dimethyl-5-formylpyrrole-3-carboxylate · ETHYL 3,5-DIMETHYL-2-FORMYLPYRROLE-4-CARBOXYLATE · Ethyl 5-ForMyl-2,4-diMethylpyrrole-3-carboxylate · Ethyl 5-Formyl-2,4-dimethyl-3-pyrrolecarboxylate
Identifikatoren & physikalische Daten
| CAS No. | 2199-59-9 |
|---|---|
| Summenformel | C10H13NO3 |
| Durchschnittliche Molmasse | 195,21 g/mol |
| Monoisotopische Masse | 195,08954328 g/mol |
| SMILES | CCOC(=O)c1c(C)[nH]c(C=O)c1C |
| InChIKey | GDISALBEIGGPER-UHFFFAOYSA-N |
| PubChem CID | 137485 |
| EC No. | 606-886-0 |
| DTXSID | DTXSID60176417 |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 59,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 229 |
| Schmelzpunkt | 164.0 to 168.0 °C |
| Siedepunkt | 358.4±42.0 °C(Predicted) |
| Dichte | 1.173±0.06 g/cm3(Predicted) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 14.65±0.50(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Beige |
| InChI | InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h5,11H,4H2,1-3H3 |
| InChIKey | GDISALBEIGGPER-UHFFFAOYSA-N |
| SMILES | N1C(C=O)=C(C)C(C(OCC)=O)=C1C |
| CAS Datenbank | 2199-59-9(CAS DataBase Reference) |
| NIST chemische Informationen | 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester(2199-59-9) |
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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Zollcode | 2933998090 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
Anwendungen & Verwendung
Verwenden
5-ForMyl-2,4-diMethyl-1H-pyrrole-3-carboxylic Acid Ethyl Ester is used as an intermediate in the synthesis of receptor tyrosine kinase (RTK) inhibitors and their metabolites.