HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Methoxyindol-2-carbonsure
5-METHOXY-1H-INDOLE-2-CARBOXYLIC ACID · 5-MeO-ICA · NSC 30927 · AKOS JY2083529 · TIMTEC-BB SBB003635 · 5-METHOXYINDOL-2-CARBOXYLIC ACID · 5-methoxy-indole-2-carboxylicaci · 5-methoxy-2-indolecarboxylicacid
Identifikatoren & physikalische Daten
| CAS No. | 4382-54-1 |
|---|---|
| Summenformel | C10H9NO3 |
| Durchschnittliche Molmasse | 191,18 g/mol |
| Monoisotopische Masse | 191,05824315 g/mol |
| SMILES | COc1ccc2[nH]c(C(=O)O)cc2c1 |
| InChIKey | YEBJVSLNUMZXRJ-UHFFFAOYSA-N |
| PubChem CID | 20401 |
| ChEMBL | CHEMBL23961 |
| ChEBI | CHEBI:133222 |
| EC No. | 224-487-6 |
| DTXSID | DTXSID40195944 |
| Lokaler Name | 5-Methoxyindol-2-carbonsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 62,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 231 |
| Schmelzpunkt | 199-201 °C (lit.) |
| Siedepunkt | 326.92°C (rough estimate) |
| Dichte | 1.2722 (rough estimate) |
| Brechungsindex | 1.5310 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 4.38±0.30(Predicted) |
| Aggregatzustand | Powder |
| Farbe | Light yellow to brownish |
| BRN | 157478 |
| InChI | InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13) |
| InChIKey | YEBJVSLNUMZXRJ-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C(OC)C=C2)C=C1C(O)=O |
| CAS Datenbank | 4382-54-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH315 (50%): 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)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (50%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| RTECS-Nr. | NL6005000 |
| Sicherheitshinweise (S) | 22-24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-Methoxyindole-2-carboxylic Acid is a very useful synthetic intermediate. It is a reactant used to prepare anticancer agents, Indoleamine 2,3-dioxygenase (IDO) inhibitors, and potent antitumor bifunctional DNA alkylating agents.