(1,1'-Biphenyl)-4-carboxylic acid, (3aR,4S,5R,6aS)-hexahydro-4-(hydroxymethyl)-2-oxo-2H-cyclopenta(b)furan-5-yl ester
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기본 정보
- CAS
31752-99-5- 표준 SMILES
O=C1C[C@@H]2[C@@H](CO)[C@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2O1- InChIKey
SZJVIFMPKWMGSX-AKHDSKFASA-N- 분자식
- C21H20O5
- 평균 분자량
- 352.4 g/mol
- 단동위원소 질량
- 352.13107374
이름 및 식별자
- 우선 이름
- (1,1'-Biphenyl)-4-carboxylic acid, (3aR,4S,5R,6aS)-hexahydro-4-(hydroxymethyl)-2-oxo-2H-cyclopenta(b)furan-5-yl ester
- IUPAC
- [(3aR,4S,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
- 영어명
- (-)-Corey lactone 4-phenylbenzoate alcohol
- 분자식
- C21H20O5
- 분자량
- 352.38
이름 및 동의어
31752-99-5RefChem:391114(1,1'-Biphenyl)-4-carboxylic acid, (3aR,4S,5R,6aS)-hexahydro-4-(hydroxymethyl)-2-oxo-2H-cyclopenta(b)furan-5-yl ester(-)-Corey lactone 4-phenylbenzoate alcohol(3aR,4S,5R,6aS)-4-(hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl biphenyl-4-carboxylateCorey lactone 4-phenylbenzoate(-)-Corey Lactone 5-(4-Phenylbenzoate)MFCD00078077(-)-Corey lactone 4-phenylbenzoate[(3aR,4S,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate(3aR,4S,5R,6aS)-4-(hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylateBIPHENYL-4-CARBOXYLIC ACID 4-HO-METHYL-2-OXO-6H-CYCLOPENTA(B)FURAN-5-YL ESTER
이름 더 보기
(-)-COREY LACTONE, 4-PHENYLBENZOATE ALCOHOLCorey Lactone p-Phenyl(-) Phenylbenzoyl lactoneP-phenylbenzoyl corylilideEmpagliflozin Impurity 1974-Phenylbenzoyl corey lactone(-) - p-phenylbenzoyl lactone
(3aR,4S,5R,6aS)-[1,1'-Biphenyl]-4-carboxylic acid, hexahydro-4-(methoxymethyl)-2-oxo-2H-cyclopentafuran-5-yl ester[1,1'-Biphenyl]-4-carboxylic acid, hexahydro-4-(hydroxymethyl)-2-oxo-2H-cyclopenta[b]furan-5-yl ester, [3aR-(3aalpha,4alpha,5beta,6aalpha)]-Travoprost Impurity 28Travoprost Impurity 3154382-73-9(-)-Corey lactone, 4-PBPBPCODCorey lactone, (-)-
데이터베이스 식별자
- CAS
31752-99-5- PubChem CID
- 2724295
- DTXSID
DTXSID00369124- UNII
- 5Z6XHA7HUG
- EC Number
- 608-667-5
- Nikkaji
- J232.150E
물성
구조 계산 물성보충 중
- XLogP
- 3.1
- 극성 표면적
- 72.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 518
물리화학적 성질
- 녹는점
- 131 · 131-132 °C(lit.)
- 끓는 점
- 446 °C · 446°C (rough estimate)
- 밀도
- 1.1818 · 1.1818 (rough estimate)
- 굴절률
- 1.54 · 1.5400 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름, 에틸아세테이트에 용해됨
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 14.79 · 14.79±0.10(Predicted)
- 색상
- 황백색에서 연한 노란색
- 수용성
- 불용성
- BRN
- 1294692 · 1294692
- InChI
- 1S/C21H20O5/c22-12-17-16-10-20(23)25-18(16)11-19(17)26-21(24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16-19,22H,10-12H2/t16-,17-,18+,19-/m1/s1
- InChIKey
- SZJVIFMPKWMGSX-UHFFFAOYSA-N
- SMILES
- OC[C@H]1[C@@H](C[C@@H]2OC(=O)C[C@H]12)OC(=O)c3ccc(cc3)-c4ccccc4
화학적 성질
Off-White to Pale Yellow Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (7 of 7) of all reports.
Not Classified
Aggregated GHS information provided per 7 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationStatus: Active Update: 07-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/23994
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 3
- HS 번호
- 29322090
- safety_code
- 22-24/25
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도(-) Corey lactone phenylbenzoate is a key intermediate in the synthesis of prostaglandins. Versatile building block for prostaglandins. Building block for a potent and selective antiglaucoma agent analog of PGF2α.
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하류 제품
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