HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-Benzyl-5-phenylbarbitursure
1-BENZYL-5-PHENYLBARBITURIC ACID · 1-Benzyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione · LABOTEST-BB LT00454619 · Barbituric Acid Impurity 4 · BENZYL-5-PHENYLBARBITURIC ACID · 5-Phenyl-1-benzylbarbituric acid · 1-Benzyl-5-phenyl-1-barbituric acid · 1-Benzyl-5-phenylbarbituric Acid >SODIUM1-BENZYL-5-PHENYLBARBITURICACID
Identifikatoren & physikalische Daten
| CAS No. | 72846-00-5 |
|---|---|
| Summenformel | C17H14N2O3 |
| Durchschnittliche Molmasse | 294,3 g/mol |
| Monoisotopische Masse | 294,10044231 g/mol |
| SMILES | O=C1NC(=O)N(Cc2ccccc2)C(=O)C1c1ccccc1 |
| InChIKey | KCWWCWMGJOWTMY-UHFFFAOYSA-N |
| PubChem CID | 166340 |
| EC No. | 276-940-2 |
| DTXSID | DTXSID10888290 |
| Lokaler Name | 1-Benzyl-5-phenylbarbitursure |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 22 |
| Formalladung | 0 |
| Komplexität | 451 |
| Schmelzpunkt | 163-165°C |
| Dichte | 1.304±0.06 g/cm3(Predicted) |
| pKa (Säurekonstante) | 4.29±0.20(Predicted) |
| Löslichkeit | Soluble in acetone. Slightly soluble in water. |
| InChI | InChI=1S/C17H14N2O3/c20-15-14(13-9-5-2-6-10-13)16(21)19(17(22)18-15)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,20,22) |
| InChIKey | KCWWCWMGJOWTMY-UHFFFAOYSA-N |
| SMILES | C1(=O)N(CC2=CC=CC=C2)C(=O)C(C2=CC=CC=C2)C(=O)N1 |
| LogP (Verteilungskoeffizient) | 2.3 at 20℃ |
| CAS Datenbank | 72846-00-5(CAS DataBase Reference) |
| EPA chemische Informationen | 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)- (72846-00-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 11.1% (5 of 45) of reports.DangerH301 (84.4%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 08-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/275661-Benzyl-5-phenylbarbituric acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Acute Tox. 3 (84.4%) |
| TSCA-Inventar-Status | TSCA listed |
| R-Sätze (R) | 25 |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 22-24/25-45 |
Anwendungen & Verwendung
Verwenden
1-Benzyl-5-phenylbarbituric acid is useful as a pharmaceutical intermediate in organic synthesis.