HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Azabicyclo(2.2.1)hept-5-en-3-one
vince lactam · Azabicyclo · 2-AzabicycL · 2-Azabicyclo[2 · 1]hept-5-en-3-one · 2-Azabicyclo[2.2.1]h · Azabicyclo[3.2.2]nonane · (+/-)-2-Azabicyclo[2.2.1]hept-
Identifikatoren & physikalische Daten
| CAS No. | 49805-30-3 |
|---|---|
| Summenformel | C6H7NO |
| Durchschnittliche Molmasse | 109,13 g/mol |
| Monoisotopische Masse | 109,05276384 g/mol |
| SMILES | O=C1NC2C=CC1C2 |
| InChIKey | DDUFYKNOXPZZIW-UHFFFAOYSA-N |
| PubChem CID | 548678 |
| EC No. | 421-830-3 |
| DTXSID | DTXSID40868505 |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 162 |
| Schmelzpunkt | 54-58 °C(lit.) |
| Siedepunkt | 102-106 °C0.25 mm Hg(lit.) |
| Dichte | 1.1143 (rough estimate) |
| Dampfdruck | 0.3-1.06Pa at 25-40℃ |
| Brechungsindex | 1.5040 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol>1000 g/L (23 ºC) |
| pKa (Säurekonstante) | 15.48±0.20(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Off-white to beige |
| BRN | 508342 |
| InChI | 1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m0/s1 |
| InChIKey | DDUFYKNOXPZZIW-UHFFFAOYSA-N |
| SMILES | O=C1N[C@H]2C[C@@H]1C=C2 |
| LogP (Verteilungskoeffizient) | -0.14 at 20℃ |
| Oberflächenspannung | 69.9mN/m at 1g/L and 20℃ |
| CAS Datenbank | 49805-30-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302: Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| Regulatorische Informationen | Status: Active Update: 08-12-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/13955 |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Acute toxicity - category 4Acute Tox. 4 * |
| Wassergefährdungsklasse (WGK) | 1 |
| Zollcode | 29337900 |
| R-Sätze (R) | 36/37/38-43-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36-36/37 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralSkin Sens. 1 |
Anwendungen & Verwendung
Verwenden
Abacavir intermediate. 2-Azabicyclo[2.2.1]hept-5-en-3-one is used as an intermediate in the synthesis of carbocyclic sugar amines, carbanucleosides, and carbocyclic dinucleotide analogues.