HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Formyl-N-isopropylbenzamid
Procarbazine Impurity 1 · 4-Formyl-N-Isopropylbenzamid · N-Isopropyl-p-formylbenzamide · n-isopropyl-4-formylbenzamide · 4-formyl-N-isopropylbenzamide · N-Isopropylterephthalaldehydamide · 4-carbaldehyde-N-isopropylbenzamide · 4-Carboxaldehyde-N-isopropylbenzamide
Identifikatoren & physikalische Daten
| CAS No. | 13255-50-0 |
|---|---|
| Summenformel | C11H13NO2 |
| Durchschnittliche Molmasse | 191,23 g/mol |
| Monoisotopische Masse | 191,09462866 g/mol |
| SMILES | CC(C)NC(=O)c1ccc(C=O)cc1 |
| InChIKey | OMFHZDXZIJJKFP-UHFFFAOYSA-N |
| PubChem CID | 83270 |
| ChEMBL | CHEMBL3561363 |
| EC No. | 236-247-8 |
| DTXSID | DTXSID9057636 |
| Lokaler Name | 4-Formyl-N-isopropylbenzamid |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 205 |
| Schmelzpunkt | 121-123°C |
| Siedepunkt | 367.8±25.0 °C(Predicted) |
| Dichte | 1.093±0.06 g/cm3(Predicted) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 14.05±0.46(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Light Yellow |
| InChI | InChI=1S/C11H13NO2/c1-8(2)12-11(14)10-5-3-9(7-13)4-6-10/h3-8H,1-2H3,(H,12,14) |
| InChIKey | OMFHZDXZIJJKFP-UHFFFAOYSA-N |
| SMILES | C(NC(C)C)(=O)C1=CC=C(C=O)C=C1 |
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, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | REACH registered substance: 4-formyl-N-isopropylbenzamide (EC: 236-247-8) |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Zollcode | 2924297099 |
Anwendungen & Verwendung
Verwenden
4-Formyl-n-isopropylbenzamide is an metabolite from the oxidation of the anti-neoplastic agent in aqueous solutions.