HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Ethyl-5-(phenylmethoxy)-1H-indol-2-carboxylat
ETHYL 5-(BENZYLOXY)-1H-INDOLE-2-CARBOXYLATE · NSC 30931 · 5-BzlO-ICA-OEt · BUTTPARK 97\57-93 · 5-BENZYLOXY-2-CARBETHOXYINDOLE · ETHYL 5-BENZYLOXYINDOLE-2-CARBOXYLATE · 5-BENZYLOXYINDOLE ETHYL-2-CARBOXYLATE · 5-BENZYLOXYINDOLE ETHYL-2-CARBOXYLATE 97%
Identifikatoren & physikalische Daten
| CAS No. | 37033-95-7 |
|---|---|
| Summenformel | C18H17NO3 |
| Durchschnittliche Molmasse | 295,3 g/mol |
| Monoisotopische Masse | 295,1208434 g/mol |
| SMILES | CCOC(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1 |
| InChIKey | DCIFXYFKVKDOLL-UHFFFAOYSA-N |
| PubChem CID | 95721 |
| ChEMBL | CHEMBL4530157 |
| EC No. | 253-322-0 |
| DTXSID | DTXSID20190538 |
| Lokaler Name | Ethyl-5-(phenylmethoxy)-1H-indol-2-carboxylat |
Chemische & physikalische Eigenschaften
| XLogP | 4,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 51,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 22 |
| Formalladung | 0 |
| Komplexität | 367 |
| Schmelzpunkt | 163 °C |
| Siedepunkt | 481.4±30.0 °C(Predicted) |
| Dichte | 1.225±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,2-8°C |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | 14+-.0.30(Predicted) |
| BRN | 281129 |
| InChI | InChI=1S/C18H17NO3/c1-2-21-18(20)17-11-14-10-15(8-9-16(14)19-17)22-12-13-6-4-3-5-7-13/h3-11,19H,2,12H2,1H3 |
| InChIKey | DCIFXYFKVKDOLL-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C(OCC3=CC=CC=C3)C=C2)C=C1C(OCC)=O |
| CAS Datenbank | 37033-95-7(CAS DataBase Reference) |
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%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
Reactant for preparation of indolyl ethanones as indoleamine 2,3-dioxygenase inhibitors 1 Reactant for preparation of histamine H3 receptor inverse agonists 2 Reactant for preparation of PPAR-γ binding agents with potential application to the treatment of osteoporosis 3 Reactant for preparation of Nonpeptide glycoprotein IIB/IIIA inhibitors 4