Cinchonidine

HCID 101744CAS 485-71-2

기본 정보

표준 SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-KODHJQJWSA-N
분자식: C19H22N2O
평균 분자량: 294.4 g/mol
단동위원소 질량: 294.17321333

이름 및 식별자

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

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 36.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 22
형식 전하: 0
복잡도: 412

실험 및 물리화학적 성질

Collision Cross Section · 3건

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]

안전 및 규제

GHS 분류

GHS Classification · 6건

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.