HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-Benzyl-1,2-dihydro-3H-indazol-3-on
1-BENZYL-1H-INDAZOL-3-OL · 5-Hydroxybenzydamine · Benzydamine Impurity · Benzydamine Impurity C · Benzydamine Impurity 2 · 1-Benzyl-3-hydroxyindazol · 1-benzyl-2H-indazol-3-one · 1-(benzyl)indazolin-3-one
Identifikatoren & physikalische Daten
| CAS No. | 2215-63-6 |
|---|---|
| Summenformel | C14H12N2O |
| Durchschnittliche Molmasse | 224,26 g/mol |
| Monoisotopische Masse | 224,094963 g/mol |
| SMILES | O=c1[nH]n(Cc2ccccc2)c2ccccc12 |
| InChIKey | SXPJFDSMKWLOAB-UHFFFAOYSA-N |
| PubChem CID | 75181 |
| ChEMBL | CHEMBL8612 |
| EC No. | 218-680-4 |
| DTXSID | DTXSID30176681 |
| Lokaler Name | 1-Benzyl-1,2-dihydro-3H-indazol-3-on |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 32,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 286 |
| Löslichkeit | 12.5 [ug/mL] (The mean of the results at pH 7.4)Acetonitrile (Slightly), DMSO (Slightly), Methanol (Slightly) |
| Schmelzpunkt | 165-169 °C |
| Dichte | 1.242±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 11.86±0.20(Predicted) |
| Farbe | White to Pale Brown |
| InChI | 1S/C14H12N2O/c17-14-12-8-4-5-9-13(12)16(15-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17) |
| InChIKey | SXPJFDSMKWLOAB-UHFFFAOYSA-N |
| SMILES | Oc1nn(Cc2ccccc2)c3ccccc13 |
| CAS Datenbank | 2215-63-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (88.6%): 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)Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (88.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 37/39-26-24/25 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 Oral |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Benzydamine intermediate.