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Indol-3-ylglyoxylsure
3-INDOLEGLYOXYLIC ACID · NSC 71954 · Indol-3-ylglyoxylsure · 3-Indoleglyoxidic acid · INDOLE-3-GLYOXYLIC ACID · 3-Indolylglyoxylic acid · indol-3-ylglyoxylic acid · 3-Indoleglyoxylic acid 98%
Identifikatoren & physikalische Daten
| CAS No. | 1477-49-2 |
|---|---|
| Summenformel | C10H7NO3 |
| Durchschnittliche Molmasse | 189,17 g/mol |
| Monoisotopische Masse | 189,04259308 g/mol |
| SMILES | O=C(O)C(=O)c1c[nH]c2ccccc12 |
| InChIKey | DWLVFWDCSFTDOD-UHFFFAOYSA-N |
| PubChem CID | 73863 |
| ChEMBL | CHEMBL57285 |
| ChEBI | CHEBI:233874 |
| EC No. | 216-029-9 |
| DTXSID | DTXSID2074536 |
| Lokaler Name | Indol-3-ylglyoxylsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 70,2 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 264 |
| Schmelzpunkt | 217 °C (dec.) (lit.) |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | solid |
| InChI | 1S/C10H7NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H,13,14) |
| InChIKey | DWLVFWDCSFTDOD-UHFFFAOYSA-N |
| SMILES | OC(=O)C(=O)c1c[nH]c2ccccc12 |
| CAS Datenbank | 1477-49-2(CAS DataBase Reference) |
| EPA chemische Informationen | .alpha.-oxo-Indole-3-acetic acid (1477-49-2) |
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)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2933998090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Indole-3-glyoxylic Acid is a compound used in the preparation of various indoleglyoxylates as inhibitors of sortase A and isocitrate lyase.