기본 정보
- CAS
317323-77-6- 표준 SMILES
Cc1ccc(S(=O)(=O)OC[C@@H]2CN(C)CC[C@H]2c2ccc(F)cc2)cc1- InChIKey
LYVSPZZHZZMALL-PXNSSMCTSA-N- 분자식
- C20H24FNO3S
- 평균 분자량
- 377.5 g/mol
- 단동위원소 질량
- 377.14609296
이름 및 식별자
- 우선 이름
- trans-(-)-4-(4-Fluorophenyl)-1-methyl-3-((4-toluenesulfonyloxy)methyl)piperidine
- IUPAC
- [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl 4-methylbenzenesulfonate
- 영어명
- trans-(-)-4-(4-Fluorophenyl)-1-methyl-3-[(4-toluenesulfonyloxy)methyl]piperidine
- 분자식
- C20H24FNO3S
- 분자량
- 377.47
이름 및 동의어
trans-(-)-4-(4-Fluorophenyl)-1-methyl-3-[(4-toluenesulfonyloxy)methyl]piperidinetrans-(-)-4-(4-Fluorophenyl)-1-methyl-3-((4-toluenesulfonyloxy)methyl)piperidineRefChem:898680608-663-3Paroxol Tosylate317323-77-6[(3S,4R)-4-(4-FLUOROPHENYL)-1-METHYLPIPERIDIN-3-YL]METHYL 4-METHYLBENZENESULFONATE((3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl)methyl 4-methylbenzenesulfonate(3S,4R)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol 3-(4-Methylbenzenesulfonate)[(3S,4R)-4-(4-fluorophenyl)-1-methyl-3-piperidyl]methyl 4-methylbenzenesulfonate3-Piperidinemethanol, 4-(4-fluorophenyl)-1-methyl-, 3-(4-methylbenzenesulfonate), (3S,4R)-; 3-Piperidinemethanol, 4-(4-fluorophenyl)-1-methyl-, 4-methylbenzenesulfonate (ester), (3S,4R)- (9CI); (3S,4R)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol 3-(4-Methylbenzenesulfonate)Paroxetine Impurity 44
이름 더 보기
Paroxetine Impurity 19Paroxetine impurities782((3S,4R)-4-phenylpiperidin-3-yl)methanol(3S,4R)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol TosylateTrans-(-)-4-(4Fluorophenyl)-1-methyl-3-[(4-toluenesulfonylox)methyl]piperidine(-)-TRANS-4-(4-FLUOROPHENYL)-1-METHYL-3-[(4-TOLUENESULFONYLOXY)METHYL]PIPERIDINE((3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl)methyl 4-methylbenzenesulfote3-PIPERIDINEMETHANOL,4-(4-FLUOROPHENYL)-1-METHYL-,4-METHYLBENZENESULFONATE(ESTER)((3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl)methyl 4- methylbenzenesulfonate
Paroxetine Impurity 147C20H24FNO3SSCHEMBL6598457DTXSID90433267MFCD08460097AKOS017343891DB-026912[(3S,4R)-4-(4-Fluorophenyl)-1-methylpiperidin-3-yl]methyl 4-methylbenzene-1-sulfonate
데이터베이스 식별자
- CAS
317323-77-6- PubChem CID
- 9951646
- DTXSID
DTXSID90433267- EC Number
- 608-663-3
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 55 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 534
물리화학적 성질
- 녹는점
- 117 · 117-118°C
- 끓는 점
- 496.2 · 496.2±45.0 °C(Predicted)
- 밀도
- 1.195 · 1.195±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C Freezer, Under Inert Atmosphere
- 용해도
- 클로로포름 (약간 용해됨), 디클로로메탄 (약간 용해됨), 에틸아세테이트 (약간 용해됨), Met
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 8.23 · 8.23±0.20(Predicted)
- 색상
- 흰색에서 황백색까지
화학적 성질
Brown Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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.
안전 데이터
- 신호 어
- Warning
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302
화학 및 산업
상·하류 제품 정보
하류 제품
공급사28 곳
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