HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-methyl-1H-pyrazole-3-carboxylic acid
5-METHYLPYRAZOLE-3-CARBOXYLIC ACID · U-19425 · AS057278 · AKOS B000144 · AKOS PAO-0003 · BUTTPARK 43\57-89 · BUTTPARK 52\11-25 · AKOS BBS-00002591
Identifikatoren & physikalische Daten
| CAS No. | 402-61-9 |
|---|---|
| Summenformel | C5H6N2O2 |
| Durchschnittliche Molmasse | 126,11 g/mol |
| Monoisotopische Masse | 126,04292743 g/mol |
| SMILES | Cc1cc(C(=O)O)n[nH]1 |
| InChIKey | WSMQKESQZFQMFW-UHFFFAOYSA-N |
| PubChem CID | 9822 |
| ChEMBL | CHEMBL391574 |
| ChEBI | CHEBI:74739 |
| EC No. | 673-162-9 |
| DTXSID | DTXSID50193198 |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 66 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 126 |
| Schmelzpunkt | 241 °C |
| Siedepunkt | 388.8±22.0 °C(Predicted) |
| Dichte | 1.404±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in dimethyl sulfoxide. |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 15.36±0.10(Predicted) |
| Farbe | White to Yellow to Orange |
| InChI | InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9) |
| InChIKey | WSMQKESQZFQMFW-UHFFFAOYSA-N |
| SMILES | N1C(C)=CC(C(O)=O)=N1 |
| CAS Datenbank | 402-61-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (25%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29331990 |
| RTECS-Nr. | UQ6407500 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Methylpyrazole-5-carboxylic acid is a potent and selective D-amino acid oxidase (DAO) (also known as DAAO, DAMOX and OXDA) inhibitor that protects DAO cells from oxidative stress induced by D-Serine. 3-Methylpyrazole-5-carboxylic acid specifically prevents formalin-induced tonic pain.