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3,5-dimethyl 1H-pyrazole-3,5-dicarboxylate
3,5-Dicarbomethoxypyrazole · 3,5-Bis(methoxycarbonyl)pyrazole · Dimethyl 3,5-pyrazoledicarboxylate · 3,5-Bis(methoxycarbonyl)-1H-pyrazole · Dimethyl 1H-pyrazol-3,5-dicarboxylate · Dimethyl 3,5-Pyrazoledicarboxylic acid · 3,5-dimethyl 1H-pyrazole-3,5-dicarboxylate · Pyrazole-3,5-dicarboxylic acid dimethyl ester
Identifikatoren & physikalische Daten
| CAS No. | 4077-76-3 |
|---|---|
| Summenformel | C7H8N2O4 |
| Durchschnittliche Molmasse | 184,15 g/mol |
| Monoisotopische Masse | 184,04840674 g/mol |
| SMILES | COC(=O)c1cc(C(=O)OC)[nH]n1 |
| InChIKey | SIPQVJNEQSWAOK-UHFFFAOYSA-N |
| PubChem CID | 1484491 |
| ChEMBL | CHEMBL1584353 |
| EC No. | 819-460-6 |
| DTXSID | DTXSID60363300 |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 81,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 219 |
| Schmelzpunkt | 151-152℃ |
| Siedepunkt | 344℃ |
| Dichte | 1.346 |
| Flammpunkt | 162℃ |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 8.08±0.10(Predicted) |
| Farbe | White |
| InChI | InChI=1S/C7H8N2O4/c1-12-6(10)4-3-5(9-8-4)7(11)13-2/h3H,1-2H3,(H,8,9) |
| InChIKey | SIPQVJNEQSWAOK-UHFFFAOYSA-N |
| SMILES | N1C(C(OC)=O)=CC(C(OC)=O)=N1 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Zollcode | 2933199090 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
Dimethyl 1H-Pyrazole-3,5-dicarboxylate is used in preparation of substituted Dihydropyrazolopyrazinecarboxamide derivatives as EP3 receptor antagonists useful for treating diseases.