기본 정보
- CAS
572-59-8- 표준 SMILES
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12- InChIKey
LOUPRKONTZGTKE-AFHBHXEDSA-N- 분자식
- C20H24N2O2
- 평균 분자량
- 324.4 g/mol
- 단동위원소 질량
- 324.18377801
이름 및 식별자
- 우선 이름
- Epiquinidine
- IUPAC
- (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
- 영어명
- (9R)-6'-methoxycinchonan-9-ol
- 분자식
- C20H24N2O2
- 분자량
- 324.42
이름 및 동의어
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)-
이름 더 보기
(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
데이터베이스 식별자
- CAS
572-59-8- PubChem CID
- 94175
- DTXSID
DTXSID40205835- ChEMBL
CHEMBL576997- UNII
- RN974X9U97
- EC Number
- 209-340-6
- Nikkaji
- J6.544G
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 45.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 457
물리화학적 성질
- 녹는점
- 111 · 111-113°
- 끓는 점
- 462.75 °C · 462.75°C (rough estimate)
- 밀도
- 1.1294 · 1.1294 (rough estimate)
- 굴절률
- 1.57 · 1.5700 (estimate)
- 저장 조건
- 2 · 2-8°C
- 물리적 상태
- Solid-Liquid Mixture
- 산도 계수 (pKa)
- 12.8 · 12.80±0.20(Predicted)
- 색상
- White to off-white
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Sens. 1 (100%)；Resp. Sens. 1 (100%)
안전 데이터
- risk_code
- 22-42/43
- hazard_code
- Xn
- safety_code
- 22-36/37-45
화학 및 산업
응용 분야
개요This 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).
용도The 9-epimer of Quinidine (Q685000). Antimalarial.
공급사15 곳
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