1,4-Bis(dihydroquinidine)phthalazine
Grundinformationen
- CAS
140853-10-7- Standard-SMILES
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](Oc1nnc(O[C@@H](c2ccnc3ccc(OC)cc23)[C@H]2C[C@@H]3CCN2C[C@@H]3CC)c2ccccc12)c1ccnc2ccc(OC)cc12- InChIKey
YUCBLVFHJWOYDN-HVLQGHBFSA-N- Summenformel
- C48H54N6O4
- Durchschnittliche Molmasse
- 779 g/mol
- Monoisotopische Masse
- 778,42065421
Namen und Bezeichner
- Bevorzugter Name
- 1,4-Bis(dihydroquinidine)phthalazine
- IUPAC
- 1,4-bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
- Englischer Name
- (DHQD)2PHAL
- Summenformel
- C48H54N6O4
- Molmasse
- 778.98
Namen und Synonyme
(DHQD)2PHAL140853-10-7(Dhqd)2phal [MI]148618-32-0W4JCP4V5THAD-mix beta1,4-Bis(dihydroquinidine)phthalazineCinchonan, 9,9''-[1,4-phthalazinediylbis(oxy)]bis[10,11-dihydro-6'-methoxy-, (9S)-(9''S)-DTXSID30458959Cinchonan, 9,9''-(1,4-phthalazinediylbis(oxy))bis(10,11-dihydro-6'-methoxy-, (9S)-(9''S)-1,4-bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methoxy]phthalazine1,4-bis((S)-((2R,4S,5R)-5-ethyl-1-azabicyclo(2.2.2)octan-2-yl)(6-methoxyquinolin-4-yl)methoxy)phthalazine
Weitere Namen anzeigen
(DHQD)PHAL1,4-bis(9-O-dihydroquinidinyl)phthalazineHydroquinidine 1,4-phthalazinediyl ether1,4-Bis((S)-((1S,2R,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methoxy)phthalazineDHQD)2 PHALDHQD)2PHAL (DH(S,S)-(DHQ)2PHAL
RefChem:416452DTXCID20409778874-873-9994-581-6AD-mix-betahydroquinidine 11,4-bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazineHydroquinidine 1,4-phthalazinediyl diether
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 8,8
- Polarare Oberfläche (TPSA)
- 95 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 10
- Frei drehbare Bindungen
- 12
- Schwere Atome
- 58
- Formalladung
- 0
- Komplexität
- 1.250
Physikochemische Eigenschaften
- Schmelzpunkt
- 160 °C · 160 °C (dec.)(lit.)
- Dichte
- 1.3 · 1.3
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- Chloroform (Slightly), DMSO (Slightly), Methanol (Sparingly)
- pka
- 9.61 · 9.61±0.70(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to Pale Yellow
- BRN
- 5475678 · 5475678
- InChIKey
- YUCBLVFHJWOYDN-SOBQURILSA-N
- SMILES
- CC[C@H]1CN2CCC1CC2[C@@H](Oc3nnc(O[C@H](C4CC5CCN4C[C@@H]5CC)c6ccnc7ccc(OC)cc67)c8ccccc38)c9ccnc%10ccc(OC)cc9%10
- CAS Datenbank
- 140853 · 140853-10-7(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P271, P280, P301+P317, 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Gefahrenhinweise
Hazard Classes and Categories
Acute Tox. 5 (100%)
Skin Irrit. 2 (100%)
Sicherheitsdaten
- F
- 9
- wgk
- 3
- hs_code
- 29392000
- safety_code
- 22-24/25
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
Verwenden(DHQD)2PHAL is a monomeric cinchona alkaloid dimer used as a catalyst for asymmetric halogenations.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
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