HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-(Pyrimidin-5-yl)ethan-1-one
1-(Pyrimidin-5-yl)ethan-1-one · 5-Acetylpyrimidine · 1-(pyrimidin-5-yl)ethanone · 1-(Pyrimidin-5-yl) · 5-EthanoylpyriMidine · 5-Acetylpyrimidine 98% · 1-(5-Pyrimidinyl)ethanone · Ethanone,1-(5-pyrimidinyl)-
Identifikatoren & physikalische Daten
| CAS No. | 10325-70-9 |
|---|---|
| Summenformel | C6H6N2O |
| Durchschnittliche Molmasse | 122,12 g/mol |
| Monoisotopische Masse | 122,04801282 g/mol |
| SMILES | CC(=O)c1cncnc1 |
| InChIKey | COTYNDRSENVEFI-UHFFFAOYSA-N |
| PubChem CID | 572308 |
| ChEMBL | CHEMBL5270252 |
| EC No. | 833-078-7 |
| DTXSID | DTXSID60341325 |
Chemische & physikalische Eigenschaften
| XLogP | -0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 108 |
| Schmelzpunkt | 87-88 °C |
| Siedepunkt | 70 °C(Press: 2 Torr) |
| Dichte | 1.136 |
| Flammpunkt | 92.1℃ |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 1.03±0.10(Predicted) |
| Farbe | Pale yellow |
| InChI | InChI=1S/C6H6N2O/c1-5(9)6-2-7-4-8-3-6/h2-4H,1H3 |
| InChIKey | COTYNDRSENVEFI-UHFFFAOYSA-N |
| SMILES | C(=O)(C1=CN=CN=C1)C |
| NIST chemische Informationen | 5-Acetylpyrimidine(10325-70-9) |
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 | 29335990 |
| Sicherheitshinweise (S) | 24/25 |
Anwendungen & Verwendung
Verwenden
5-Acetylpyrimidine is a substituted pyrimidine used in the study for prediction of relative potency of ketone protease inhibitors using molecular orbital theory.