Cinchonidine

HCID 101744CAS 485-71-2

基本情報

標準SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-KODHJQJWSA-N
分子式: C19H22N2O
平均分子量: 294.4 g/mol
単同位体質量: 294.17321333

名称と識別子

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

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.7
極性表面積: 36.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 22
形式電荷: 0
複雑度: 412

実験および物理化学的性質

Collision Cross Section · 3 件

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]

安全と法規制

GHS分類

GHS Classification · 6 件

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.