Cinchonidine

HCID 101744

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Basic information

CAS: 485-71-2
Standard SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-KODHJQJWSA-N
Molecular formula: C19H22N2O
Average molar mass: 294.4 g/mol
Monoisotopic mass: 294.17321333

Names & identifiers

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

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural propertiesFilling in

XLogP: 2.7
Topological polar surface area: 36.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 22
Formal charge: 0
Complexity: 412

Experimental & physicochemical properties

Collision Cross Section · 3 items

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]

Safety & regulation

GHS classification

GHS Classification · 6 items

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.