HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 3820Erstellt: 27. Oktober 2026
Kenpaullone
Kenpaullon · CS-498 · KenpauL · NSC-664704 · KENPAULLONE · Kenpaullone>9-BroMopaullone · NSC664704 · NSC 664704
https://huagongshe.com/de/chemical/3820
Identifikatoren & physikalische Daten
| CAS No. | 142273-20-9 |
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| Summenformel | C16H11BrN2O |
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| Durchschnittliche Molmasse | 327,17 g/mol |
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| Monoisotopische Masse | 326,00547507 g/mol |
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| SMILES | O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1 |
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| InChIKey | QQUXFYAWXPMDOE-UHFFFAOYSA-N |
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| PubChem CID | 3820 |
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| ChEMBL | CHEMBL296586 |
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| ChEBI | CHEBI:92658 |
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| EC No. | 634-310-8 |
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| DTXSID | DTXSID10161994 |
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Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
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| Polarare Oberfläche (TPSA) | 44,9 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 1 |
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| Frei drehbare Bindungen | 0 |
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| Schwere Atome | 20 |
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| Formalladung | 0 |
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| Komplexität | 402 |
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| Schmelzpunkt | >300°C (dec.) |
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| Siedepunkt | 613.0±45.0 °C(Predicted) |
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| Dichte | 1.596±0.06 g/cm3(Predicted) |
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| Lagerbedingungen | 2-8°C |
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| Löslichkeit | DMSO: 18 mg/mL, clear, yellow |
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| Aggregatzustand | Yellow-brown solid |
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| pKa (Säurekonstante) | 14.29±0.20(Predicted) |
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| Farbe | yellow |
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| Stabilität | Stable for 2 years from date of purchase as supplied. Solutions in DMSO may be stored at -20°C for up to 1 month. |
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| InChI | 1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20) |
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| InChIKey | QQUXFYAWXPMDOE-UHFFFAOYSA-N |
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| SMILES | Brc1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1 |
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| CAS Datenbank | 142273-20-9(CAS DataBase Reference) |
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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. |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| Zollcode | 2933.79.1500 |
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| R-Sätze (R) | 36/37/38 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 26-36 |
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| Lagerklasse | 11 - Combustible Solids |
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