Grundinformationen
- CAS
572-59-8- Standard-SMILES
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12- InChIKey
LOUPRKONTZGTKE-AFHBHXEDSA-N- Summenformel
- C20H24N2O2
- Durchschnittliche Molmasse
- 324,4 g/mol
- Monoisotopische Masse
- 324,18377801
Namen und Bezeichner
- Bevorzugter Name
- Epiquinidine
- IUPAC
- (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
- Lokaler Name
- (9R)-6'-Methoxycinchonan-9-ol
- Englischer Name
- (9R)-6'-methoxycinchonan-9-ol
- Summenformel
- C20H24N2O2
- Molmasse
- 324.42
Namen und Synonyme
Epiquinidine572-59-8(9R)-6'-Methoxycinchonan-9-ol9-epi-Quinidine9-EpiquinidineRN974X9U97EINECS 209-340-6EPIQUINIDINE [MI]ICQ-12DTXSID40205835Cinchonan-9-al, 6'-methoxy-, (9R)-CINCHONAN-9-OL, 6'-METHOXY-, (9R)-
Weitere Namen anzeigen
(9R)-Epiquindine(8R,9R)-6'-Methoxycinchonan-9-ol(R)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol(R)-[(4S,5R,7R)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol
RefChem:590941DTXCID70128326209-340-6GNF-Pf-180(R)-[(2R,4S,5R)-5-ETHENYL-1-AZABICYCLO[2.2.2]OCTAN-2-YL](6-METHOXYQUINOLIN-4-YL)METHANOL(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanolEpichinidin.beta.-Quinine
Datenbank-Bezeichner
- CAS
572-59-8- PubChem CID
- 94175
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 45,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 24
- Formalladung
- 0
- Komplexität
- 457
Physikochemische Eigenschaften
- Schmelzpunkt
- 111 · 111-113°
- Siedepunkt
- 462.75 °C · 462.75°C (rough estimate)
- Dichte
- 1.1294 · 1.1294 (rough estimate)
- Brechungsindex
- 1.57 · 1.5700 (estimate)
- storage temp.
- 2 · 2-8°C
- Aggregatzustand
- Solid-Liquid Mixture
- pka
- 12.8 · 12.80±0.20(Predicted)
- Farbe
- White to off-white
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P321, P330, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Sens. 1 (100%)；Resp. Sens. 1 (100%)
Sicherheitsdaten
- risk_code
- 22-42/43
- hazard_code
- Xn
- safety_code
- 22-36/37-45
Chemie und Industrie
Anwendungen
BeschreibungThis alkaloid is stereoisomeric with epiQuinine and occurs in 'Quinoidine', the mixture of amorphous bases left after extraction of the four primary alkaloids of Cinchona bark. It crystallizes in colourless leaflets from Et20 and is fluorescent in dilute H2S04, It is dextrorotatory with [α]19D + 102.4° (c 0.8648, EtOH) and furnishes a dihydrochloride, m.p. 195-6°C (dec.); [α]20D + 45.5° (c 0.8012, EtOH); a hydrobromide, m.p. 240°C; thiocyanate, m.p. 193°C; [α]20D + 44.5° (H20) and the dibenzoyl-(+)-tartrate, m.p. 167°C; [α]201D + 3.7° (c 0.8068, EtOH-CHCI 3 ). Catalytic hydrogenation with Pd gives the dihydro derivative, m.p. 122°C; [α]22D + 73.1° (c 0.766, EtOH).
VerwendenThe 9-epimer of Quinidine (Q685000). Antimalarial.
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