1-[3,5-Bis(trifluoromethyl)phenyl)-3-{(S)[(2S,4S,5R)-5-ethyl-1-aza-bicyclo[2.2.2]oct-2-yl]-(6-methoxy-4-quinolinyl)methyl}thiourea
Grundinformationen
- CAS
852913-19-0- Standard-SMILES
CC[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- InChIKey
KBYUJTLQXUVPQI-FRSFCCSCSA-N- Summenformel
- C29H30F6N4OS
- Durchschnittliche Molmasse
- 596,6 g/mol
- Monoisotopische Masse
- 596,2044519
Namen und Bezeichner
- Bevorzugter Name
- 1-[3,5-Bis(trifluoromethyl)phenyl)-3-{(S)[(2S,4S,5R)-5-ethyl-1-aza-bicyclo[2.2.2]oct-2-yl]-(6-methoxy-4-quinolinyl)methyl}thiourea
- IUPAC
- 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
- Englischer Name
- Thiourea, N-[3,5-bis(trifluoroMethyl)phenyl]-N'-[(8α,9S)-10,11-dihydro-6'-Methoxycinchonan-9-yl]-
- Summenformel
- C29H30F6N4OS
- Molmasse
- 596.63
Namen und Synonyme
852913-19-0MFCD168756691-(3,5-Bis(trifluoromethyl)phenyl)-3-((S)-((1S,2S,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl)thiourea1-[3,5-Bis(trifluoromethyl)phenyl)-3-{(S)[(2S,4S,5R)-5-ethyl-1-aza-bicyclo[2.2.2]oct-2-yl]-(6-methoxy-4-quinolinyl)methyl}thiourea1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thioureaN-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8a,9S)-10,11-dihydro-6'-methoxycinchonan-9-yl]thiourea1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1S)-((8R)-8-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl)thioureaN-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8,9S)-10,11-dihydro-6'-methoxycinchonan-9-yl]thioureaN-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8|A,9S)-10,11-dihydro-6'-methoxycinchonan-9-yl]thioureaN-[35-Bis(trifluoromethyl)phenyl]-N'-[(8alpha9S)-1011-dihydro-6'-methoxycinchonan-9-yl]thioureaC29H30F6N4OSN-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8alpha,9S)-10,11-dihydro-6'-methoxycinchonan-9-yl]thiourea
Weitere Namen anzeigen
N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(9R)-6'-methoxy-9-dicinchonanyl]thioureaN-[3,5-Bis(trifluoromethyl)phenyl]-N-[(8a, 9s)-10,11-dihydro-6-methoxy-9-cinchoanyl]thioureaN-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8α,9S)-10,11-dihydro-6'-methoxycinchonan-9-yl]thioureN-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8α,9S)-10,11-dihydro-6'-methoxycinchonan-9-yl]thioureaN-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8α,9S)-10,11-dihydro-6'-methoxycinchonan-9-yl]thioureaThiourea, N-[3,5-bis(trifluoroMethyl)phenyl]-N'-[(8α,9S)-10,11-dihydro-6'-Methoxycinchonan-9-yl]-N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8a,9S)-10,11-dihydro-6'-methoxy-9-cinchonanyl]thiourea 90%N-[3,5-Bis(trifluoromethyl)phenyl]-N′-[(8a,9S)-10,11-dihydro-6′-methoxy-9-cinchonanyl]thioureaN-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8α,9S)-10,11- dihydro-6'-methoxycinchonan-9-yl]thiourea,99%d.e.1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((1S,2S,4S,5R)-5-et hylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methyl)thiourea
N-[3,5-Bis(trifluoromethyl)phenyl]-N inverted exclamation marka-[(8a,9S)-10,11-dihydro-6 inverted exclamation marka-methoxy-9-cinchonanyl]thioureaCHEMBL5170136SCHEMBL14128330SCHEMBL16858672DTXSID20457471N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8alpha,9S)-10,11-dihydro-6'-methoxy-9-cinchonanyl]thioureaSY223981CS-0091869
Datenbank-Bezeichner
- CAS
852913-19-0- PubChem CID
- 11169326
- DTXSID
DTXSID20457471- ChEMBL
CHEMBL5170136- EC Number
- 635-377-6
- Nikkaji
- J2.178.287D、J3.079.249A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 6,8
- Polarare Oberfläche (TPSA)
- 81,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 10
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 41
- Formalladung
- 0
- Komplexität
- 884
Physikochemische Eigenschaften
- Siedepunkt
- 600.8 · 600.8±65.0 °C(Predicted)
- Dichte
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, protect from light, stored under nitrogen
- pka
- 11.39 · 11.39±0.70(Predicted)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H301 (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 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 2939200000
- risk_code
- 25
- hazard_code
- T
- safety_code
- 45
Chemie und Industrie
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