HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
3-ISOPROPYL-1H-PYRAZOLE-5-CARBOXYLIC ACID · Albb-005265 · -2H-pyrazoL · AKOS BBS-00002505 · TIMTEC-BB SBB010346 · IFLAB-BB F0917-7551 · CHEMBRDG-BB 4402450 · 3-ISOPROPYLPYRAZOLE-5-CARBOXYLIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 92933-47-6 |
|---|---|
| Summenformel | C7H10N2O2 |
| Durchschnittliche Molmasse | 154,17 g/mol |
| Monoisotopische Masse | 154,07422756 g/mol |
| SMILES | CC(C)c1cc(C(=O)O)n[nH]1 |
| InChIKey | CHWXKAHFWLSLOQ-UHFFFAOYSA-N |
| PubChem CID | 776421 |
| ChEMBL | CHEMBL238002 |
| EC No. | 625-429-6 |
| DTXSID | DTXSID50918863 |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 66 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 159 |
| Schmelzpunkt | 153-157 °C(lit.) |
| Siedepunkt | 357.8±30.0 °C(Predicted) |
| Dichte | 1.247 |
| Brechungsindex | 1.558 |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 15.12±0.10(Predicted) |
| InChI | 1S/C7H10N2O2/c1-4(2)5-3-6(7(10)11)9-8-5/h3-4H,1-2H3,(H,8,9)(H,10,11) |
| InChIKey | CHWXKAHFWLSLOQ-UHFFFAOYSA-N |
| SMILES | CC(C)c1cc([nH]n1)C(O)=O |
| CAS Datenbank | 92933-47-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Sens. 1 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2933199090 |
| R-Sätze (R) | 43 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 36/37 |
| Gefahrenklasse | IRRITANTSkin Sens. 1 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Isopropyl-2H-pyrazole-3-carboxylic acid is a reactant in the preparation of pyrazole derivatives as partial agonists for nicotinic acid receptor.