기본 정보
- CAS
83648-76-4- 표준 SMILES
C[C@H](C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1- InChIKey
SHAHPWSYJFYMRX-GDLCADMTSA-N- 분자식
- C15H20O3
- 평균 분자량
- 248.32 g/mol
- 단동위원소 질량
- 248.1412445
개요
(2S)-2-(4-{[(1R,2S)-2-hydroxycyclopentyl]methyl}phenyl)propanoic acid is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-hydroxycyclopentyl)methyl]phenyl group (the 2S,1'R,2'S-stereoisomer. The active metabolite of loxoprofen. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a drug metabolite, a xenobiotic metabolite and a human metabolite. It is a member of cyclopentanols and a monocarboxylic acid. It is functionally related to a propionic acid and a loxoprofen.
이름 및 식별자
- 우선 이름
- Loxoprofen trans-alcohol, (2S,1'R,2'S)-
- IUPAC
- (2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
- 영어명
- Benzeneacetic acid, 4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-α-methyl-, (αS)-
- 분자식
- C15H20O3
- 분자량
- 248.32
이름 및 동의어
loxoprofen active metabolite83648-76-4Loxoprofen srsLoxoprofen trans-alcohol, (2S,1'R,2'S)-926CB5J9Z0Loxoprofen-(2S,1'R,2'S)-trans-alcoholBenzeneacetic acid, 4-(((1R,2S)-2-hydroxycyclopentyl)methyl)-alpha-methyl-, (alphaS)-Benzeneacetic acid, 4-(((1R,2S)-2-hydroxycyclopentyl)methyl)-alpha-methyl-, rel-RefChem:1088564Loxoprofenol-SRSUNII-926CB5J9Z0Loxoprofen trans alcohol
이름 더 보기
Loxoprofen Impurity 52(2S)-2-(4-[[(1R,2S)-2-Hydroxycyclopentyl]methyl]phenyl)propanoic acidBenzeneacetic acid, 4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-α-methyl-, (αS)-
CHEMBL441414HR1405-01(2S)-2-(4-{[(1R,2S)-2-hydroxycyclopentyl]methyl}phenyl)propanoic acid(2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid(S)-2-(4-(((1R,2S)-2-Hydroxycyclopentyl)methyl)phenyl)propanoic acidloxoprofen-SRSLoxoprofen metaboliteloxoprofen trans-alcohol
데이터베이스 식별자
- CAS
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 57.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 18
- 형식 전하
- 0
- 복잡도
- 281
물리화학적 성질
- 끓는 점
- 418.6 · 418.6±20.0 °C(Predicted)
- 밀도
- 1.189 · 1.189±0.06 g/cm3(Predicted)
- 용해도
- Acetonitrile: SolubleMethanol: Soluble
- 산도 계수 (pKa)
- 4.42 · 4.42±0.10(Predicted)
화학 및 산업
상·하류 제품 정보
상류 원료
공급사9 곳
湖北扬信医药科技有限公司15347293736 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
盛阳润泽（北京）科技有限公司17611011830 · [email protected]
山东子易医药有限公司13173053288 · [email protected]
新乡市方锶汇生物科技有限责任公司15996313576 · [email protected]
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