아토르바스타틴락톤

Atorvastatin lactone

HCID 6483036CAS 125995-03-1
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey
OUCSEDFVYPBLLF-KAYWLYCHSA-N
분자식
C33H33FN2O4
평균 분자량
540.6 g/mol
단동위원소 질량
540.24243576

개요

Atorvastatin lactone is a member of pyrroles.

이름 및 식별자

우선 이름
Atorvastatin lactone
IUPAC
5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
현지명
아토르바스타틴락톤
영어명
Atorvastatin lactone
분자식
C33H33FN2O4
분자량
540.62

이름 및 동의어

Atorvastatin lactone125995-03-1Atorvastatin delta-LactoneUNII-7876IL7J2N7876IL7J2N1H-Pyrrole-3-carboxamide, 5-(4-fluorophenyl)-2-(1-methylethyl)-N,4-diphenyl-1-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-DTXSID901550331H-Pyrrole-3-carboxamide, 5-(4-fluorophenyl)-2-(1-methylethyl)-N,4-diphenyl-1-(2-((2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1H-PYRROLE-3-CARBOXAMIDE, 5-(4-FLUOROPHENYL)-2-(1-METHYLETHYL)-N,4-DIPHENYL-1-(2-(TETRAHYDRO-4-HYDROXY-6-OXO-2H-PYRAN-2-YL)ETHYL)-, (2R-TRANS)-1H-Pyrrole-3-carboxamide, 5-(4-fluorophenyl)-2-(1-methylethyl)-N,4-diphenyl-1-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-, (2R-trans)-5-(4-FLUOROPHENYL)-1-(2-((2R,4R)-4-HYDROXY-6-OXOTETRAHYDROPYRAN-2-YL)ETHYL)-2-ISOPROPYL-4-PHENYL-1H-PYRROLE-3-CARBOXYLIC ACID PHENYLAMIDE5-(4-fluorophenyl)-1-[2-[(2r,4r)-4-hydroxy-6-oxotetrahydropyran-2-yl]ethyl]-2-isopropyl-4-phenyl-1h-pyrrole-3-carboxylic acid phenylamide
이름 더 보기
아토르바스타틴락톤Atorvastatin EP IMpurity HPD-130694Atorvastatin USP RC HAtorvastatin calcium-6Atorvastatin d-LactoneAtorvastatin Impurity HLACTONE IMPURITY(IMP-H)(RS) Atorvastatin Lactone
RefChem:5572DTXCID4077524(+)-ATORVASTATIN LACTONE418-950-3MFCD008992625-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide5-(4-Fluorophenyl)-2-(1-methylethyl)-N,4-diphenyl-1-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1H-pyrrole-3-carboxamideC33H33FN2O4

데이터베이스 식별자

CAS
125995-03-1
PubChem CID
6483036
DTXSID
DTXSID90155033
ChEMBL
CHEMBL333687
ChEBI
CHEBI:233896
UNII
7876IL7J2N
EC Number
418-950-3、642-043-3
Nikkaji
J360.189G

물성

구조 계산 물성

XLogP
5.7
극성 표면적
80.6 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
5
회전 가능 결합 수
8
무거운 원자 수
40

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Metabolite of Atorvastatin

물리화학적 성질

녹는점
103 · 103-106°C
끓는 점
674.8 · 674.8±55.0 °C(Predicted)
밀도
1.24 · 1.24±0.1 g/cm3(Predicted)
저장 조건
2 · Sealed in dry,2-8°C
용해도
클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa)
13.39 · 13.39±0.40(Predicted)

화학적 성질

Slightly Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 6건

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 29 reports by companies from 1 notifications to the ECHA C&L Inventory.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/9836
Hazard Classes and Categories · 2건

Aquatic Chronic 4 (100%)

Aquatic Chronic 4 (50%)

안전 데이터

wgk
WGK 3
HS 번호
2933.99.7500
스토리지 클래스
11 - Combustible Solids

화학 및 산업

응용 분야

용도Atorvastatin intermediate as inhibitor of MAP kinase and/or HMG-CoA reductase for the treatment of inflammation

상·하류 제품 정보

공급사50 곳

天津始加生物医药科技有限公司15022261580 · [email protected]
上海策嵘生物科技有限公司[email protected]
济南百隆化学有限公司[email protected] · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

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