HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Pyridinylacetone
1-(PYRIDIN-4-YL)PROPAN-2-ONE · 1-(4-Pyridyl)-2-acetone · 1-(4-Pyridyl)acetone · 1-(4-PYRIDINYL)-2-PROPANONE · -Pyridyl acetone · Einecs 228-605-7 · 4-Pyridinolacetone · 4-ACETONYLPYRIDINE
Identifikatoren & physikalische Daten
| CAS No. | 6304-16-1 |
|---|---|
| Summenformel | C8H9NO |
| Durchschnittliche Molmasse | 135,16 g/mol |
| Monoisotopische Masse | 135,06841391 g/mol |
| SMILES | CC(=O)Cc1ccncc1 |
| InChIKey | ILRVKOYYFFNXDB-UHFFFAOYSA-N |
| PubChem CID | 80552 |
| EC No. | 228-605-7 |
| DTXSID | DTXSID20212325 |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 30 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 116 |
| Schmelzpunkt | 13°C |
| Siedepunkt | 143°C 20mm |
| Dichte | 1.046±0.06 g/cm3(Predicted) |
| Brechungsindex | 1.5225 |
| Flammpunkt | 143°C/20mm |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)Slightly soluble in water. |
| Aggregatzustand | Oil |
| pKa (Säurekonstante) | 4.90±0.10(Predicted) |
| Farbe | Light Brown to Brown |
| BRN | 110960 |
| InChI | InChI=1S/C8H9NO/c1-7(10)6-8-2-4-9-5-3-8/h2-5H,6H2,1H3 |
| InChIKey | ILRVKOYYFFNXDB-UHFFFAOYSA-N |
| SMILES | C(C1C=CN=CC=1)C(=O)C |
| CAS Datenbank | 6304-16-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (83.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (83.7%) |
| Zollcode | 29337900 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36/37/39-37 |
Anwendungen & Verwendung
Verwenden
(4-Pyridyl)acetone is a reactant in the synthesis of Milrinone (M344680), a selective phosphodiesterase inhibitor with vasodilating and positive inotropic activity. Cardiotonic.