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5-Methylisoxazol-3-carboxylsure
5-Methylisooxazole-3-carboxylic acid · AKOS PAO-1374 · BUTTPARK 27\08-47 · TIMTEC-BB SBB005437 · 3-Carboxy-5-methylisoxazole · 5-METHYL-3-ISOXAZOLECARBOXYLIC ACID · 5-METHYLISOXAZOLE-3-CARBOXYLIC ACID · 5-Methyl-isoxazol-3-carboxylic acid
Identifikatoren & physikalische Daten
| CAS No. | 3405-77-4 |
|---|---|
| Summenformel | C5H5NO3 |
| Durchschnittliche Molmasse | 127,1 g/mol |
| Monoisotopische Masse | 127,02694302 g/mol |
| SMILES | Cc1cc(C(=O)O)no1 |
| InChIKey | BNMPIJWVMVNSRD-UHFFFAOYSA-N |
| PubChem CID | 76947 |
| EC No. | 222-289-4 |
| DTXSID | DTXSID10878772 |
| Lokaler Name | 5-Methylisoxazol-3-carboxylsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 125 |
| LogP (Verteilungskoeffizient) | 0.68 |
| Schmelzpunkt | 168 °C |
| Siedepunkt | 312.5±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), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.46±0.10(Predicted) |
| Farbe | Off-White to Pale Beige |
| BRN | 114094 |
| InChI | InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)6-9-3/h2H,1H3,(H,7,8) |
| InChIKey | BNMPIJWVMVNSRD-UHFFFAOYSA-N |
| SMILES | O1C(C)=CC(C(O)=O)=N1 |
| CAS Datenbank | 3405-77-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 10% (1 of 10) of reports.WarningH315 (90%): 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 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Danger |
|---|---|
| Regulatorische Informationen | Chemical: 3-Isoxazolecarboxylic acid, 5-methyl- |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (90%)Acute Tox. 4 (20%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-Methylisoxazole-3-carboxylic Acid is a metabolite of UTL-5b, a structural analog of the anti-arthritic drug, Leflunomide (L322750).