HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Methoxy-2-methylindol-3-ylessigsure
NSC 97026 · 5-MeO,2-Me-IAA · VITAS-BB TBB000392 · TIMTEC-BB SBB003362 · Indomethacin USP RC A · Acemetacin Impurity 3 · Indomethacin Impurity B · Indomethacin Impurity 13
Identifikatoren & physikalische Daten
| CAS No. | 2882-15-7 |
|---|---|
| Summenformel | C12H13NO3 |
| Durchschnittliche Molmasse | 219,24 g/mol |
| Monoisotopische Masse | 219,08954328 g/mol |
| SMILES | COc1ccc2[nH]c(C)c(CC(=O)O)c2c1 |
| InChIKey | TXWGINUZLBAKDF-UHFFFAOYSA-N |
| PubChem CID | 76151 |
| ChEMBL | CHEMBL1058 |
| ChEBI | CHEBI:172459 |
| EC No. | 220-734-7 |
| DTXSID | DTXSID00183009 |
| Lokaler Name | 5-Methoxy-2-methylindol-3-ylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 62,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 269 |
| Arzneimittel | Pharmaceuticals -> Metabolite of Acemetacin |
| Schmelzpunkt | 161-163 °C (lit.) |
| Siedepunkt | 360.05°C (rough estimate) |
| Dichte | 1.1825 (rough estimate) |
| Brechungsindex | 1.5270 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | methanol: soluble |
| pKa (Säurekonstante) | 4.22±0.30(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Off-white to light yellow or light beige |
| InChI | 1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15) |
| InChIKey | TXWGINUZLBAKDF-UHFFFAOYSA-N |
| SMILES | COc1ccc2[nH]c(C)c(CC(O)=O)c2c1 |
| CAS Datenbank | 2882-15-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| Zollcode | 29349990 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-Methoxy-2-methyl-3-indoleacetic acid was used for quantitative determination of indomethacin and its major impurities in suppository and capsule formulations by HPLC. 5-Methoxy-2-methyl-3-indoleacetic acid was used in a study to develop fast, sensitive and simultaneous determination of metabolites of serotonin using liquid chromatography with mass spectrometric detection.