Cinchonidine

HCID 101744CAS 485-71-2

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Grundinformationen

Standard-SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-KODHJQJWSA-N
Summenformel: C19H22N2O
Durchschnittliche Molmasse: 294,4 g/mol
Monoisotopische Masse: 294,17321333

Namen und Bezeichner

Bevorzugter Name: Cinchonidine
IUPAC: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

Namen und Synonyme

CINCHONIDINE485-71-2(-)-CinchonidineCinchovatine(8S,9R)-CinchonidineCinchovatine-1U622LRA8Z(8-alpha,9R)-Cinchonan-9-olNSC-5364(8alpha,9R)-Cinchonan-9-olCHEBI:3703DTXSID60883396

Weitere Namen anzeigen

Cinchonan-9-ol, (8alpha,9R)-(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol2-Quinuclidinemethanol, alpha-4-quinolyl-5-vinyl-(R)-((2S,4S,5R)-5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-quinolin-4-ylmethanolRefChem:126190QUININE SULFATE IMPURITY BDTXCID801022930QUININE BISULFATE IMPURITY B

Datenbank-Bezeichner

CAS: 485-71-2
PubChem CID: 101744
DTXSID: DTXSID60883396
ChEMBL: CHEMBL533841
ChEBI: CHEBI:3703
UNII: 1U622LRA8Z
EC Number: 207-622-3
Nikkaji: J1.486.638H、J6.003H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 36,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 22
Formalladung: 0
Komplexität: 412

Experimentelle und physikochemische Eigenschaften

Collision Cross Section · 3 Einträge

168.2 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

162.46 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；166.76 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；169.64 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；169.28 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

169.6 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated]

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 18.5% (12 of 65) of reports.

Warning

H302 (81.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (67.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H361 (60%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]；H373 (60%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

P203, P260, P261, P264, P270, P272, P280, P301+P317, P302+P352, P318, P319, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 65 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 12 of 65 reports by companies.；There are 8 notifications provided by 53 of 65 reports by companies with hazard statement code(s).；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.