기본 정보
- CAS
140853-10-7- 표준 SMILES
CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](Oc1nnc(O[C@@H](c2ccnc3ccc(OC)cc23)[C@H]2C[C@@H]3CCN2C[C@@H]3CC)c2ccccc12)c1ccnc2ccc(OC)cc12- InChIKey
YUCBLVFHJWOYDN-HVLQGHBFSA-N- 분자식
- C48H54N6O4
- 평균 분자량
- 779 g/mol
- 단동위원소 질량
- 778.42065421
이름 및 식별자
- 우선 이름
- 1,4-Bis(dihydroquinidine)phthalazine
- IUPAC
- 1,4-bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
- 영어명
- (DHQD)2PHAL
- 분자식
- C48H54N6O4
- 분자량
- 778.98
이름 및 동의어
(DHQD)2PHAL140853-10-7(Dhqd)2phal [MI]148618-32-0W4JCP4V5THAD-mix beta1,4-Bis(dihydroquinidine)phthalazineCinchonan, 9,9''-[1,4-phthalazinediylbis(oxy)]bis[10,11-dihydro-6'-methoxy-, (9S)-(9''S)-DTXSID30458959Cinchonan, 9,9''-(1,4-phthalazinediylbis(oxy))bis(10,11-dihydro-6'-methoxy-, (9S)-(9''S)-1,4-bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methoxy]phthalazine1,4-bis((S)-((2R,4S,5R)-5-ethyl-1-azabicyclo(2.2.2)octan-2-yl)(6-methoxyquinolin-4-yl)methoxy)phthalazine
이름 더 보기
(DHQD)PHAL1,4-bis(9-O-dihydroquinidinyl)phthalazineHydroquinidine 1,4-phthalazinediyl ether1,4-Bis((S)-((1S,2R,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methoxy)phthalazineDHQD)2 PHALDHQD)2PHAL (DH(S,S)-(DHQ)2PHAL
RefChem:416452DTXCID20409778874-873-9994-581-6AD-mix-betahydroquinidine 11,4-bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazineHydroquinidine 1,4-phthalazinediyl diether
데이터베이스 식별자
- CAS
140853-10-7、148618-32-0- PubChem CID
- 11217202
- DTXSID
DTXSID30458959- UNII
- W4JCP4V5TH
- EC Number
- 874-873-9、994-581-6
- Nikkaji
- J1.930.114A、J470.121F
물성
구조 계산 물성
- XLogP
- 8.8
- 극성 표면적
- 95 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 58
- 형식 전하
- 0
- 복잡도
- 1,250
물리화학적 성질
- 녹는점
- 160 °C · 160 °C (dec.)(lit.)
- 밀도
- 1.3 · 1.3
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 9.61 · 9.61±0.70(Predicted)
- 물리적 상태
- 고체
- 색상
- 흰색에서 연한 노란색
- BRN
- 5475678 · 5475678
- InChIKey
- YUCBLVFHJWOYDN-SOBQURILSA-N
- SMILES
- CC[C@H]1CN2CCC1CC2[C@@H](Oc3nnc(O[C@H](C4CC5CCN4C[C@@H]5CC)c6ccnc7ccc(OC)cc67)c8ccccc38)c9ccnc%10ccc(OC)cc9%10
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P271, P280, P301+P317, 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
유해성 정보
Hazard Classes and Categories
Acute Tox. 5 (100%)
Skin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 29392000
- safety_code
- 22-24/25
- F 고인화성물질
- 9
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도(DHQD)2PHAL is a monomeric cinchona alkaloid dimer used as a catalyst for asymmetric halogenations.
일반 설명(DHQD)2PHAL is a modified cinchona alkaloid derivative mainly used as a ligand for enantioselective catalysis.
상·하류 제품 정보
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