기본 정보
- CAS
114798-36-6- 표준 SMILES
CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1- InChIKey
FQZSMTSTFMNWQF-UHFFFAOYSA-N- 분자식
- C22H21ClN6O
- 평균 분자량
- 420.9 g/mol
- 단동위원소 질량
- 420.146537
개요
E-3179 is an organic molecular entity.
이름 및 식별자
- 우선 이름
- Losartan carboxaldehyde
- IUPAC
- 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
- 현지명
- 로사르탄카르복스알데히드
- 영어명
- Losartan Carboxaldehyde
- 분자식
- C22H21ClN6O
- 분자량
- 420.9
이름 및 동의어
Losartan Carboxaldehyde114798-36-6DUP-167EXP-3179KJ52CU0VV62-Butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-1H-imidazol-5-carbaldehyde1H-Imidazole-5-carboxaldehyde, 2-butyl-4-chloro-1-((2'-(2H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-DTXSID801508551H-Imidazole-5-carboxaldehyde, 2-butyl-4-chloro-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-2-Butyl-4-chloro-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-imidazol-5-carbaldehydeRefChem:924933DTXCID8073346
이름 더 보기
로사르탄카르복스알데히드DUP 167EXP 3179Losartan AldehydeLosartan Impurity K (EP)Losartan Carboxaldehyde-d3Losartan Related CoMpound CLosartan Potassium Impurity KLosartan USP Related Compound C
Losartan EP Impurity K2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehydeUNII-KJ52CU0VV6E-3179CHEMBL308493Losartan potassium specified impurity K [EP]Losartan Carboxaldehyde;DuP 1671-((2'-(2H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-4-chloro-1H-imidazole-5-carbaldehyde
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 89.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 546
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Metabolite of Losartan
물리화학적 성질
- 녹는점
- 84 · 84-86°C
- 끓는 점
- 666.7 · 666.7±65.0 °C(Predicted)
- 밀도
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- 저장 조건
- Refrigerator, Under Inert Atmosphere
- 용해도
- 클로로포름(약간 용해됨), 에탄올(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 4.16 · 4.16±0.10(Predicted)
- 색상
- 황백색에서 밝은 노란색까지
- 주요 응용
- 제약
- InChI
- InChI=1S/C22H21ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,25,26,27,28)
- InChIKey
- FQZSMTSTFMNWQF-UHFFFAOYSA-N
- SMILES
- C1(CCCC)N(CC2=CC=C(C3=CC=CC=C3C3=NNN=N3)C=C2)C(C=O)=C(Cl)N=1
화학적 성질
Yellow Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- HS 번호
- 2933290000
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolism/MetabolitesLosartan carboxaldehyde has known human metabolites that include Losartan carboxylic acid and 5-chloro-2-(1-hydroxybutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde.
Tissue LocationsKidney
Cellular LocationsExtracellular
응용 분야
개요Losartan carboxaldehyde is an intermediate aldehyde metabolite of the angiotensin II type 1 receptor antagonist, losartan . It does not block angiotensin receptors, but instead inhibits endothelial cyclooxygenase (COX)-2 expression, thereby exerting anti-inflammatory actions. At 1 μM in vitro, losartan carboxaldehyde has also been shown to block the upregulation of intercellular adhesion molecule (ICAM)-1 mRNA and COX-dependent generation of thromboxane A2 and prostaglandin F2α . Losartan carboxaldehyde can also act as a partial agonist (EC50 = 17.1 μM) of the insulin-sensitizing peroxisome proliferator-activated receptor γ in vitro.
용도Losartan carboxaldehyde is an intermediate aldehyde metabolite of the angiotensin II type 1 receptor antagonist, losartan . It does not block angiotensin receptors, but instead inhibits endothelial cyclooxygenase (COX)-2 expression, thereby exerting anti-inflammatory actions. At 1 μM in vitro, losartan carboxaldehyde has also been shown to block the upregulation of intercellular adhesion molecule (ICAM)-1 mRNA and COX-dependent generation of thromboxane A2 and prostaglandin F2α . Losartan carboxaldehyde can also act as a partial agonist (EC50 = 17.1 μM) of the insulin-sensitizing peroxisome proliferator-activated receptor γ in vitro.[Cayman Chemical]
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