HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Methyl-1,2-oxazole-4-carboxylic acid
AKOS PAO-1630 · Leflunomide Impurity 6 · Leflunomide Impurity 13 · 3-Methylisoxazole-4-carboxylicaci · Methylisoxazole-4-carboxylic acid · 3-METHYL-4-ISOXAZOLECARBOXYLIC ACID · 3-METHYLISOXAZOLE-4-CARBOXYLIC ACID · 4-Isoxazolecarboxylic acid, 3-methyl-
Identifikatoren & physikalische Daten
| CAS No. | 17153-20-7 |
|---|---|
| Summenformel | C5H5NO3 |
| Durchschnittliche Molmasse | 127,1 g/mol |
| Monoisotopische Masse | 127,02694302 g/mol |
| SMILES | Cc1nocc1C(=O)O |
| InChIKey | YBLSBWHFPXDRHC-UHFFFAOYSA-N |
| PubChem CID | 4589692 |
| EC No. | 681-430-1 |
| DTXSID | DTXSID20404622 |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 125 |
| Schmelzpunkt | 185-187°C |
| Siedepunkt | 303.6±22.0 °C(Predicted) |
| Dichte | 1.348±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly) |
| pKa (Säurekonstante) | 2.90±0.25(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Brown |
| BRN | 114157 |
| InChI | InChI=1S/C5H5NO3/c1-3-4(5(7)8)2-9-6-3/h2H,1H3,(H,7,8) |
| InChIKey | YBLSBWHFPXDRHC-UHFFFAOYSA-N |
| SMILES | O1C=C(C(O)=O)C(C)=N1 |
| CAS Datenbank | 17153-20-7(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)Aggregated GHS information provided per 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Zollcode | 2934999090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-36/37/39-22 |
Anwendungen & Verwendung
Verwenden
An impurity in Leflunomide (L322750).