Ethyl 2-(((3aR,4S,6R,6aS)-6-(((benzyloxy)carbonyl)amino)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)acetate
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기본 정보
- CAS
866551-95-3- 표준 SMILES
CCOC(=O)CO[C@H]1C[C@@H](NC(=O)OCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]21- InChIKey
LMOJGNUNTMQCBQ-MXSMSXNCSA-N- 분자식
- C20H27NO7
- 평균 분자량
- 393.4 g/mol
이름 및 식별자
- 우선 이름
- Ethyl 2-(((3aR,4S,6R,6aS)-6-(((benzyloxy)carbonyl)amino)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)acetate
- IUPAC
- ethyl 2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate
- 영어명
- Acetic acid, [[(3aR,4S,6R,6aS)-tetrahydro-2,2-diMethyl-6-[[(phenylMethoxy)carbonyl]aMino]-4H-cyclopenta-1,3-dioxol-4-yl]oxy]-, ethyl ester
- 분자식
- C20H27NO7
- 분자량
- 393.43
이름 및 동의어
866551-95-3Ethyl 2-(((3aR,4S,6R,6aS)-6-(((benzyloxy)carbonyl)amino)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)acetateTicagrelor impurity 159Acetic acid, [[(3aR,4S,6R,6aS)-tetrahydro-2,2-dimethyl-6-[[(phenylmethoxy)carbonyl]amino]-4H-cyclopenta-1,3-dioxol-4-yl]oxy]-, ethyl esterEthyl 2-(((3aR,4S,6R,6aS)-6-(((benzyloxy)carbonyl)amino)-2,2-dimethyltetrahydro-4H-cyclopenta[d][1,3]dioxol-4-yl)oxy)acetateethyl 2-[[(3aR,4S,6R,6aS)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetateEthyl 2-[[(3aR,4S,6R,6aS)-6-[(Benzyloxycarbonyl)amino]-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetateMFCD28167874SCHEMBL10249663CS-M2433AKOS030524392CS-14759
이름 더 보기
Ethyl 2-(3aR,4S,6R,6aS)-tetrahydro-2,2-dimethyl-6-(phenylmethoxy)carbonylamino-4H-cyclopenta-1,3-dioxol-4-yloxyacetateAcetic acid, 2-[[(3aR,4S,6R,6aS)-tetrahydro-2,2-dimethyl-6-[[(phenylmethoxy)carbonyl]amino]-4H-cyclopenta-1,3-dioxol-4-yl]oxy]-, ethyl ester
물성
구조 계산 물성보충 중
- XLogP
- 2.2
- 극성 표면적
- 92.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 547
물리화학적 성질
- 끓는 점
- 540.7 · 540.7±50.0 °C(Predicted)
- 밀도
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C Freezer, Under inert atmosphere
- 용해도
- 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 기름
- 산도 계수 (pKa)
- 11.26 · 11.26±0.60(Predicted)
- 색상
- 무색
화학 및 산업
응용 분야
용도Ethyl 2-[[(3aR,4S,6R,6aS)-6-[(Benzyloxycarbonyl)amino]-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate is used as a reactant in the synthesis of Ticagrelor (T437700), a platelet aggregation inhibitor.
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