기본 정보
- CAS
92340-57-3- 표준 SMILES
COc1ccc2nc(S(=O)Cc3ncc(CO)c(OC)c3C)[nH]c2c1- InChIKey
CMZHQFXXAAIBKE-UHFFFAOYSA-N- 분자식
- C17H19N3O4S
- 평균 분자량
- 361.4 g/mol
- 단동위원소 질량
- 361.10962727
개요
5'-hydroxyomeprazole is a sulfoxide that is omeprazole in which one of the methyl hydrogens at position 5 on the pyridine ring is substituted by a hydroxy group. It has a role as a drug metabolite. It is a sulfoxide, a member of benzimidazoles, a member of pyridines and an aromatic ether. It is functionally related to an omeprazole.
이름 및 식별자
- 우선 이름
- Hydroxyomeprazole
- IUPAC
- [4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methyl-3-pyridinyl]methanol
- 영어명
- 5-Hydroxy omeprazole
- 분자식
- C17H19N3O4S
- 분자량
- 361.42
이름 및 동의어
Hydroxyomeprazole92340-57-35-HYDROXY OMEPRAZOLE5-Hydroxymethylomeprazole5-Methoxy-2-(((4-methoxy-3-methyl-5-hydroxymethyl-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazoleRefChem:5362515-HYDROXYOMEPRAZOLE5'-Hydroxyomeprazole[4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methylpyridin-3-yl]methanol4-Methoxy-6-(((5-methoxy-1H-benzimidazol-2-yl)sulfinyl)methyl)-5-methyl-3-pyridinemethanol3-Pyridinemethanol, 4-methoxy-6-(((5-methoxy-1H-benzimidazol-2-yl)sulfinyl)methyl)-5-methyl-(4-methoxy-6-(((5-methoxy-1H-benzo[d]imidazol-2-yl)sulfinyl)methyl)-5-methylpyridin-3-yl)methanol
이름 더 보기
D3-5-Hydroxyomeprazole5-HYDROXY OMEPRAZOLE USP/EP/BPEsomeprazole Sodium Impurity 315-Hydroxy Omeprazole Sodium Salt5-hydroxyomeprazole sodium salt D3
5-Hydroxy Omeprazole (~5% Triethylamine as stabilizer)DTXSID50919234196489-27-71215629-45-0Hydroxyomeprazole Sodium Saltorb1692700SCHEMBL3058978CHEMBL3527071
물성
구조 계산 물성
- XLogP
- 1
- 극성 표면적
- 117 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 469
실험 및 물리화학적 성질
Drugs
Pharmaceuticals -> Metabolite of Esomeprazole
Pharmaceuticals -> Metabolite of Omeprazole
Collision Cross Section
182.09 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
184.09 Ų [M+H]+
물리화학적 성질
- 녹는점
- 144 · 144-146C
- 끓는 점
- 656.3 · 656.3±65.0 °C(Predicted)
- 밀도
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C Freezer, Under Inert Atmosphere
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 8.5 · 8.50±0.10(Predicted)
- 색상
- 흰색에서 옅은 갈색까지
- BRN
- 8439890 · 8439890
- 안정성
- 흡습성, 온도에 민감함
- 주요 응용
- 법의학 및 독성학의약품(소분자)
- InChI
- 1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)
- InChIKey
- CMZHQFXXAAIBKE-UHFFFAOYSA-N
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 2
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolism/Metabolites5-Hydroxyomeprazole is a known human metabolite of omeprazole.
Tissue LocationsKidney
Cellular LocationsExtracellular
Metabolite PathwaysOmeprazole Action Pathway
응용 분야
용도5-Hydroxy Omeprazole is the main metabolite of Omeprazole (O635000), which binds covalently to proton pump. It inhibits gastric secretion. Used as an anttiulcerative.
공급사53 곳
汇智和源生物技术(苏州)有限公司010-59755330 13701268334 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
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陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
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United Life Science020-82099279 18988968278 · [email protected]
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