HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-methyl-3-propyl-1H-pyrazole-5-carboxylic acid
TIMTEC-BB SBB010494 · CHEMBRDG-BB 4402460 · Sildenafil Impurity 57 · ASINEX-REAG BAS 02107705 · Methisosildenafil Impurity 14 · 2-methyl-5-propyl-3-pyrazolecarboxylate · 2-methyl-5-propylpyrazole-3-carboxylic acid · 1-Methyl-3-propylpyrazole-5-carboxylic acid
Identifikatoren & physikalische Daten
| CAS No. | 139755-99-0 |
|---|---|
| Summenformel | C8H12N2O2 |
| Durchschnittliche Molmasse | 168,19 g/mol |
| Monoisotopische Masse | 168,08987763 g/mol |
| SMILES | CCCc1cc(C(=O)O)n(C)n1 |
| InChIKey | KOABFSONXOOIIH-UHFFFAOYSA-N |
| PubChem CID | 587797 |
| EC No. | 834-280-8 |
| DTXSID | DTXSID10343157 |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 172 |
| Schmelzpunkt | 150-154 °C |
| Siedepunkt | 330.3±30.0 °C(Predicted) |
| Dichte | 1.19±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Sightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.10±0.25(Predicted) |
| Farbe | Off-White to Pale Beige |
| CAS Datenbank | 139755-99-0(CAS DataBase Reference) |
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, 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 | 29331990 |
| R-Sätze (R) | 20/21/22 |
| Sicherheitshinweise (S) | 3/9-24/25-36/37 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
Intermediate in the production of Sildenafil and respective analogs.