(9S,9''S)-9,9''-((2,5-Diphenyl-4,6-pyrimidinediyl)bis(oxy))bis(10,11-dihydro-6'-methoxycinchonan)
기본 정보
- CAS
149725-81-5- 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-DOGDSVMGSA-N- 분자식
- C56H60N6O4
- 평균 분자량
- 881.1 g/mol
- 단동위원소 질량
- 880.4676044
이름 및 식별자
- 우선 이름
- (9S,9''S)-9,9''-((2,5-Diphenyl-4,6-pyrimidinediyl)bis(oxy))bis(10,11-dihydro-6'-methoxycinchonan)
- IUPAC
- 4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,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
- (DHQD)2PYR
- 분자식
- C56H60N6O4
- 분자량
- 881.11
이름 및 동의어
149725-81-5RefChem:405601(9S,9''S)-9,9''-((2,5-Diphenyl-4,6-pyrimidinediyl)bis(oxy))bis(10,11-dihydro-6'-methoxycinchonan)(DHQD)2Pyr(DHQD)2-PYR(1S,1'S,3R,3'R,4S,4'S,6R,6'R)-6,6'-((1S,1'S)-((2,5-Diphenylpyrimidine-4,6-diyl)bis(oxy))bis((6-methoxyquinolin-4-yl)methylene))bis(3-ethylquinuclidine)MFCD001981084-[(R)-[(2S)-5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinoline4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methoxyquinolineHydroquinidine-2,5-diphenyl-4,6-pyri-midinediyl dietherC56H60N6O4(DHQD)2Pyr, 97%
이름 더 보기
(DHQD)2Pyr 97%(DHQD)2PYR ISO 9001：2015 REACH2,5-Diphenyl-4,6-bis(dihydroquinidine)pyrimidineHydroquinine 2,5-diphenyl-4,6-pyrimidinedimethanol
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
- 247 · 247-250 °C(lit.)
- 밀도
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 산도 계수 (pKa)
- 9.5 · 9.50±0.70(Predicted)
- InChIKey
- SWKRDCRSJPRVNF-RLASZCQWNA-N
- SMILES
- CC[C@H]1CN2CCC1CC2[C@@H](Oc3nc(nc(O[C@H](C4CC5CCN4C[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 38 reports by companies from 1 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
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도(DHQD)2Pyr may be used:To catalyze the enantioselective allylic amination of alkylidene cyanoacetates with dialkyl azodicarboxylates.To prepare 10(R),11-Dihydroxydihydroquinine and 10(S),11-dihydroxydihydroquinine via the Sharpless catalytic asymmetric dihydroxylation.In the total synthesis of okadaic acid, a protein phosphatase inhibitor.
상·하류 제품 정보
상류 원료
관련 반응
3건
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