tert-butyl 2-((4R,6S)-6-((E)-2-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate
기본 정보
- CAS
289042-12-2- 표준 SMILES
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1- InChIKey
WIFPCEOJTKZGSA-UQECUQMJSA-N- 분자식
- C29H40FN3O6S
- 평균 분자량
- 577.7 g/mol
- 단동위원소 질량
- 577.26218534
개요
See other relationships...
이름 및 식별자
- 우선 이름
- tert-butyl 2-((4R,6S)-6-((E)-2-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate
- IUPAC
- tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
- 영어명
- tert-Butyl 6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate
- 분자식
- C29H40FN3O6S
- 분자량
- 577.71
이름 및 동의어
tert-Butyl 2-((4R,6S)-6-((E)-2-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate10S8DBZ6MGRosuvastatin calcium impurity F [EP]1,3-Dioxane-4-acetic acid, 6-((1E)-2-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinyl)ethenyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6S)ROSUVASTATIN CALCIUM IMPURITY F [EP IMPURITY]ROSUVASTATIN CALCIUM IMPURITY F (EP IMPURITY)tert-Butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-Fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl]vinyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetateRefChem:892240Rosuvastatin calcium impurity F432-810-9289042-12-2Rosuvastatin EP Impurity F
이름 더 보기
R1 ROSUVASTATIN(4R,6S)-6-[(1E)-2-[4-(4-FLUOROPHENYL)-6-(1-METHYLETHYL)-2-[METHYL(METHYLSULFONYL)AMINO]-5-PYRIMIDINYL]ETHENYL]-2,2-DIMETHYL-1,3-DIOXANE-4-ACETIC ACID, 1,1-DIMETHYLETHYL ESTER
물성
구조 계산 물성
- XLogP
- 4.5
- 극성 표면적
- 116 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 40
- 형식 전하
- 0
- 복잡도
- 985
물리화학적 성질
- 녹는점
- 153 · 153-155°C
- 끓는 점
- 673.3 · 673.3±65.0 °C(Predicted)
- 밀도
- 1.21 · 1.210
- 저장 조건
- 2 · Inert atmosphere,2-8°C
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- -0.43 · -0.43±0.10(Predicted)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- 주요 응용
- 소분자 약용
- InChIKey
- WIFPCEOJTKZGSA-UQECUQMJSA-N
- SMILES
- O1[C@H](/C=C/C2=C(C(C)C)N=C(N(C)S(C)(=O)=O)N=C2C2=CC=C(F)C=C2)C[C@H](CC(OC(C)(C)C)=O)OC1(C)C
화학적 성질
White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationREACH registered substance: tert-butyl 2-((4R,6S)-6-((E)-2-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)vinyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate (EC: 432-810-9)
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
안전 데이터
- wgk
- WGK 3
- HS 번호
- 2935909550
- 스토리지 클래스
- 13 - Non Combustible Solids
화학 및 산업
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