HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 11635694Erstellt: 4. November 2026
1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,5R)-5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-(6-methoxyquinolin-4-yl)methyl)thiourea
Epi-N-Quinyl-N’-bis(3,5-trifluoromethyl) phenylthiourea · N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8a,9S)-6'-methoxy-9-... · N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8a,9S)-6'-methoxy-9-cinchonanyl]thiourea · N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8α,9S)-6'-methoxycinchonan-9-yl]thiourea · N-[3,5-Bis(trifluoromethyl)phenyl]-N2-[(8a,9S)-62-methoxy-9-cinchonanyl]thiourea · N-[3,5-bis(trifluoroMethyl)phenyl]-N'-[(8α,9S)-6'-Methoxycinchonan-9-yl]- Thiourea · Thiourea, N-[3,5-bis(trifluoromethyl)phenyl]-N'-[(8α,9S)-6'-methoxycinchonan-9-yl]- · N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8a,9S)-6'-methoxy-9-cinchonanyl]thiourea 90%
https://huagongshe.com/de/chemical/11635694
Identifikatoren & physikalische Daten
| CAS No. | 852913-16-7 |
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| Summenformel | C29H28F6N4OS |
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| Durchschnittliche Molmasse | 594,6 g/mol |
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| Monoisotopische Masse | 594,18880168 g/mol |
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| SMILES | C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12 |
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| InChIKey | IQMKPBFOEWWDIQ-FRSFCCSCSA-N |
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| PubChem CID | 11635694 |
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| ChEMBL | CHEMBL3746148 |
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| EC No. | 635-380-2 |
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| DTXSID | DTXSID20469776 |
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Chemische & physikalische Eigenschaften
| XLogP | 6,6 |
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| Polarare Oberfläche (TPSA) | 81,5 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 10 |
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| Frei drehbare Bindungen | 6 |
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| Schwere Atome | 41 |
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| Formalladung | 0 |
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| Komplexität | 912 |
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| Schmelzpunkt | 108-110 °C |
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| Siedepunkt | 598.2±60.0 °C(Predicted) |
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| Dichte | 1.39±0.1 g/cm3(Predicted) |
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| Lagerbedingungen | 2-8°C, protect from light, stored under nitrogen |
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| pKa (Säurekonstante) | 11.39±0.70(Predicted) |
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| Aggregatzustand | lumps |
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| InChIKey | IQMKPBFOEWWDIQ-FRSFCCSCSA-N |
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| SMILES | COc1ccc2nccc([C@H](NC(=S)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C4CC5CCN4C[C@@H]5C=C)c2c1 |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (100%): 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 40 reports by companies from 1 notifications to the ECHA C&L Inventory. |
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| Hazard Classes and Categories | Acute Tox. 3 (100%) |
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| Wassergefährdungsklasse (WGK) | WGK 3 |
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| UN-Transportnummer | UN 2811 6.1 / PGIII |
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| Zollcode | 29339900 |
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| R-Sätze (R) | 25 |
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| Gefahrensymbole | T |
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| Sicherheitshinweise (S) | 45 |
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| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
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| Gefahrenklasse | Acute Tox. 3 Oral |
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Anwendungen & Verwendung
Verwenden
N-[3,5-Bis(trifluoromethyl)phenyl]-N′-[(8a,9S)-6′-methoxy-9-cinchonanyl]thiourea is a bifunctional cinchona organocatalyst, which can be used to synthesize: Stereoselective diaryl(nitro)butanone via enantioselective Michael addition of nitromethane to chalcones. Enantioselective β-amino acids via asymmetric Mannich reaction of malonates with aryl and alkyl imines. The synthesis of 3-indolylmethanamines by the reaction of indoles with imines via asymmetric Friedel-Crafts reaction. The enantioselective conjugate addition of active methylene compounds to enones to obtain the corresponding addition products.