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기본 정보
- CAS
264236-79-5- 표준 SMILES
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1- InChIKey
ZSTBSABHKHAHNU-QUXXCFOZSA-N- 분자식
- C23H20F3N3O10S
- 평균 분자량
- 587.485 g/mol
- 단동위원소 질량
- 587.0821495
이름 및 식별자
- 우선 이름
- Celecoxib acyl glucuronide
- IUPAC
- 1-O-{4-[1-(4-Sulfamoylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoyl}-beta-D-glucopyranuronic acid
- 영어명
- 1-[4-[1-[4-(AMinosulfonyl)phenyl]-3-(trifluoroMethyl)-1H-pyrazol-5-yl]benzoate] β-D-Glucopyranuronic Αcid
- 분자식
- C23H20F3N3O10S
- 분자량
- 587.48
이름 및 동의어
Celecoxib metabolite M1Celecoxib carboxylic acid glucuronideCelecoxib Carboxylic Acid Acyl-β-D-glucuronideCelecoxib carboxylic acid acyl-b-D-glucuronideCelecoxib Carboxylic Acid-Acyl-beta-D-GlucuronideCelecoxib carboxylic acid-acyl-beta-D-glucuronide min. 95%1-[4-[1-[4-(AMinosulfonyl)phenyl]-3-(trifluoroMethyl)-1H-pyrazol-5-yl]benzoate] β-D-Glucopyranuronic Αcidβ-D-Glucopyranuronic acid, 1-[4-[1-[4-(aminosulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoate](2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzoyl]oxyoxane-2-carboxylic acid3,4,5-Trihydroxy-6-((4-(1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)benzoyl)oxy)tetrahydro-2H-pyran-2-carboxylic acid
데이터베이스 식별자
- CAS
264236-79-5- PubChem CID
- 10415951
- DTXSID
DTXSID10439488- ChEBI
CHEBI:229841- UNII
- U914CMX58G
- Nikkaji
- J1.376.463H
물성
물리화학적 성질
- 녹는점
- 147 °C · >147°C (dec.)
- 끓는 점
- 836.7 · 836.7±75.0 °C(Predicted)
- 밀도
- 1.77 · 1.77±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- 용해도
- 메탄올(약간 가열)에 용해됨
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 2.66 · 2.66±0.70(Predicted)
- 색상
- 황백색에서 연한 노란색
- 안정성
- 흡습성
화학 및 산업
응용 분야
개요Celecoxib carboxylic acid acyl-β-D-glucuronide is a phase II metabolite of celecoxib . Celecoxib is an anti-inflammatory compound from the diaryl heterocycle class that selectively inhibits cyclooxygenase-2 (COX-2; IC50s = 22.9 and 0.05 μM for COX-1 and COX-2, respectively). Celecoxib carboxylic acid acyl-β-D-glucuronide is a minor metabolite, accounting for 2% of the administered dose in human urine and rat bile.
용도Celecoxib Carboxylic Acid Acyl-β-D-glucuronide is a glucuronide metabolite of Celecoxib (C251000), a Cox-2 inhibitor.
공급사31 곳
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