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Methyl 16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
k252 · K-252A · K-252a,98% · K252a, 99.5% · PubChem ID: 3813 · K-252A, NOCARDIOPSIS SP · PROTEIN KINASE INHIBITOR · K-252a,from Nocardiopsis sp.
![Molekülstruktur von Methyl 16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate](/img/chemical/3813.png)
Identifikatoren & physikalische Daten
| CAS No. | 97161-97-2 |
|---|---|
| Summenformel | C27H21N3O5 |
| Durchschnittliche Molmasse | 467,5 g/mol |
| Monoisotopische Masse | 467,14812078 g/mol |
| SMILES | COC(=O)C1(O)CC2OC1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
| InChIKey | KOZFSFOOLUUIGY-UHFFFAOYSA-N |
| PubChem CID | 3813 |
| ChEMBL | CHEMBL1591330 |
| EC No. | 695-544-4 |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 94,7 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 35 |
| Formalladung | 0 |
| Komplexität | 976 |
| Schmelzpunkt | 262-2630C |
| Lagerbedingungen | −20°C |
| Löslichkeit | DMF: 1 mg/mL |
| Aggregatzustand | White solid |
| Farbe | White to Pale Yellow |
| InChIKey | KOZFSFOOLUUIGY-UHFFFAOYSA-N |
| SMILES | [n]21c3c4[n](c6c(c4c7c(c3c8c2cccc8)CNC7=O)cccc6)C5OC1(C(C5)(O)C(=O)OC)C |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 8-10 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29349990 |
| RTECS-Nr. | NZ0550000 |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Protein kinase inhibitor