기본 정보
- CAS
149820-65-5- 표준 SMILES
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1nc(-c2ccccc2)nc(O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3CC)c1-c1ccccc1)c1ccnc2ccc(OC)cc12- InChIKey
SWKRDCRSJPRVNF-CVCJRGCISA-N- 분자식
- C56H60N6O4
- 평균 분자량
- 881.1 g/mol
- 단동위원소 질량
- 880.46760442
이름 및 식별자
- 우선 이름
- Hydroquinine 2,5-diphenyl-4,6-pyrimidinediyl diether
- IUPAC
- 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline
- 영어명
- (DHQ)2PYR
- 분자식
- C56H60N6O4
- 분자량
- 881.11
이름 및 동의어
Hydroquinine 2,5-diphenyl-4,6-pyrimidinediyl dietherRefChem:789394604-704-4(DHQ)2Pyr149820-65-5MFCD001981092,5-Diphenyl-4,6-bis(dihydroquinine)pyrimidineAC-301914-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinolineC56H60N6O4hydroquinine 2,5-diphenyl-4,6-pyri-midinediyl diether(1S,1'S,3R,3'R,4S,4'S,6S,6'S)-6,6'-[(1R,1'R)-[(2,5-Diphenylpyrimidine-4,6-diyl)bis(oxy)]bis[(6-methoxy-4-quinolyl)methylene]]bis(3-ethylquinuclidine)
이름 더 보기
(DHQ)2Pyr 97%Quinine Impurity 9Aficamten Impurity 472,5-Diphenyl-4,6-bis(9-O-dihydroquinyl)pyrimidine2,5-Diphenyl-4,6-bis(9-O-dihydroquininyl)pyrimidineHydroquinine 2,5-diphenyl-4,6-pyrimidinediyl Diether,99%e.e.
AKOS025396817AS-56062SY120800C72848J-008628(3R,3'R,4S,4'S,6S,6'S)-6,6'-((1R,(1S,1 inverted exclamation mark S,3R,3 inverted exclamation mark R,4S,4 inverted exclamation mark S,6S,6 inverted exclamation mark S)-6,6 inverted exclamation mark -[(1R,1 inverted exclamation mark R)-[(2,5-Diphenylpyrimidine-4,6-diyl)bis(oxy)]bis[(6-methoxy-4-quinolyl)methylene]]bis(3-ethylquinuclidine)(1S,1'S,3R,3'R,4S,4'S,6S,6'S)-6,6'-((1R,1'R)-((2,5-diphenylpyrimidine-4,6-diyl)bis(oxy))bis((6-methoxyquinolin-4-yl)methylene))bis(3-ethylquinuclidine)
물성
구조 계산 물성
- XLogP
- 11.2
- 극성 표면적
- 95 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 66
- 형식 전하
- 0
- 복잡도
- 1,440
물리화학적 성질
- 녹는점
- 245 · 245-248 °C(lit.)
- 밀도
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- solid
- 산도 계수 (pKa)
- 9.5 · 9.50±0.70(Predicted)
- InChIKey
- SWKRDCRSJPRVNF-CVCJRGCISA-N
- SMILES
- CC[C@H]1CN2CCC1C[C@@H]2[C@H](Oc3nc(nc(O[C@@H]([C@@H]4CC5CC[N@H]4C[C@H]5CC)c6ccnc7ccc(OC)cc67)c3-c8ccccc8)-c9ccccc9)c%10ccnc%11ccc(OC)cc%10%11
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도(DHQ)2Pyr is a bis-Cinchona alkaloid ligand used in enantioselective synthesis applications. Cinchona alkaloids catalyze many useful processes with high enantioselectivities. Cinchona alkaloids can be used as bases to deprotonate substrates with relatively acidic protons forming a contact ion pair between the resulting anion and protonated amine. This interaction leads to a chiral environment around the anion and permits enantioselective reactions with electrophiles. Amination with diimides at the remote γ-position can be carried out using (DHQ)2Pyr to form a diverse range of highly functionalized amine compounds.
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