기본 정보
- CAS
345891-62-5- 표준 SMILES
COC(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C- InChIKey
IRKGCTGBOBRSMG-VSGBNLITSA-N- 분자식
- C34H37FN2O5
- 평균 분자량
- 572.7 g/mol
- 단동위원소 질량
- 572.26865045
이름 및 식별자
- 우선 이름
- Atorvastatin methyl ester
- IUPAC
- methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
- 현지명
- 아토르바스타틴메틸에스테르
- 영어명
- Atorvastatin Methyl Ester
- 분자식
- C34H37FN2O5
- 분자량
- 572.67
이름 및 동의어
Atorvastatin Methyl Ester345891-62-52YR32CX5GQMethyl (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, methyl ester, (betaR,deltaR)-Methyl (betaR,deltaR)-2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoate1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, methyl ester, (betaR,deltaR)-Methyl (betaR,deltaR)-2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoateRefChem:1996551H-PYRROLE-1-HEPTANOIC ACID, 2-(4-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-5-(1-METHYLETHYL)-3-PHENYL-4-((PHENYLAMINO)CARBONYL)-, METHYL ESTER, (.BETA.R,.DELTA.R)-METHYL (.BETA.R,.DELTA.R)-2-(4-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-5-(1-METHYLETHYL)-3-PHENYL-4-((PHENYLAMINO)CARBONYL)-1H-PYRROLE-1-HEPTANOATE(3R,5R)-Methyl 7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate
이름 더 보기
아토르바스타틴메틸에스테르Atorvastatin calcium-7Atorvastatin Impurity OATV imp K (methyl ester)Noradrenaline Impurity 70Atorvastatin EP Impurity KAtorvastatin Methyl ImpurityAtorvastatin Methyl Ester (EP)Atorvastatin Acid Methyl EsterAtorvastatin Calcium Impurity K
methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoateMethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoateC34H37FN2O5Atorvastatin Methyl Ester;Atorvastatin EP Impurity K(3R,5R)-methyl 7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate; (betaR,deltaR)-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-Pyrrole-1-heptanoic acid methyl ester; Atorvastatin Calcium Impurity K; Atorvastatin Impurity KUNII-2YR32CX5GQorb1708051CHEMBL3754604
데이터베이스 식별자
- CAS
345891-62-5- PubChem CID
- 10099576
- DTXSID
DTXSID40435534- ChEMBL
CHEMBL3754604- UNII
- 2YR32CX5GQ
- Nikkaji
- J1.511.022H
물성
구조 계산 물성
- XLogP
- 5.3
- 극성 표면적
- 101 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 838
물리화학적 성질
- 녹는점
- 58 · 58-60°C
- 끓는 점
- 703.7 · 703.7±60.0 °C(Predicted)
- 밀도
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- 아세토니트릴(약간 용해됨), 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 13.57 · 13.57±0.70(Predicted)
- 색상
- 흰색에서 황백색까지
- 주요 응용
- 소분자 약용
- InChIKey
- IRKGCTGBOBRSMG-WAFGLWLANA-N
- SMILES
- C(OC)(=O)C[C@H](O)C[C@H](O)CCN1C(C(C)C)=C(C(=O)NC2=CC=CC=C2)C(C2=CC=CC=C2)=C1C1=CC=C(F)C=C1 |&1:5,8,r|
화학적 성질
White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- Hazard Classifications
- Repr. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
상·하류 제품 정보
하류 제품
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