HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Ethyl 5-methoxyindole-2-carboxylate
ETHYL 5-METHOXY-1H-INDOLE-2-CARBOXYLATE · NSC 30929 · 5-MeO-ICA-OEt · 2-CARBETHOXY-5-METHOXYINDOLE · 5-METHOXY-2-CARBETHOXYINDOLE · 2-Ethoxycarbonyl-5-methoxyindole · ethyl5-methoxy-2-indolecarboxylate · Ethyl 5-methoxyindole-2-carboxylate
Identifikatoren & physikalische Daten
| CAS No. | 4792-58-9 |
|---|---|
| Summenformel | C12H13NO3 |
| Durchschnittliche Molmasse | 219,24 g/mol |
| Monoisotopische Masse | 219,08954328 g/mol |
| SMILES | CCOC(=O)c1cc2cc(OC)ccc2[nH]1 |
| InChIKey | NPIUAXNFAUGNHP-UHFFFAOYSA-N |
| PubChem CID | 20926 |
| ChEMBL | CHEMBL1366214 |
| DTXSID | DTXSID30197351 |
Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 51,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 257 |
| Schmelzpunkt | 154-157°C |
| Siedepunkt | 380.2±22.0 °C(Predicted) |
| Dichte | 1.216±0.06 g/cm3(Predicted) |
| Lagerbedingungen | -20°C |
| Aggregatzustand | crystalline |
| pKa (Säurekonstante) | 14.72±0.30(Predicted) |
| Farbe | yellow to orange |
| Löslichkeit | Insoluble in water. |
| BRN | 178104 |
| InChI | InChI=1S/C12H13NO3/c1-3-16-12(14)11-7-8-6-9(15-2)4-5-10(8)13-11/h4-7,13H,3H2,1-2H3 |
| InChIKey | NPIUAXNFAUGNHP-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C(OC)C=C2)C=C1C(OCC)=O |
| CAS Datenbank | 4792-58-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| RTECS-Nr. | NL6010000 |
| Sicherheitshinweise (S) | 22-24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
It is reactant for preparation of ligands with binding specificity towards the GABA receptor, sodium-dependent glucose co-transporter 2 (SGLT2) inhibitors for the management of hyperglycemia in diabetes, anticancer agents,integrase strand-transfer inhibitors (INSTIs),inhibitor of Proliferation of Colon Cancer Cells ,isomeridianin G as GSK-3 inhibitors, HIV-1 integrase inhibitors and inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2).