기본 정보
- CAS
73590-85-9- 표준 SMILES
COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1- InChIKey
XURCIPRUUASYLR-UHFFFAOYSA-N- 분자식
- C17H19N3O2S
- 평균 분자량
- 329.4 g/mol
- 단동위원소 질량
- 329.11979785
개요
Omeprazole sulfide is a member of benzimidazoles.
이름 및 식별자
- 우선 이름
- Omeprazole sulfide
- IUPAC
- 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
- 영어명
- Ufiprazole
- 분자식
- C17H19N3O2S
- 분자량
- 329.42
이름 및 동의어
UFIPRAZOLE73590-85-9Omeprazole sulfideomeprazole sulphideUfiprazolUfiprazolumDTXSID70578166FFV1V867CDTXCID8031605RefChem:900978PyrmetazoleOmeprazole metabolite Omeprazole sulfide
이름 더 보기
5-METHOXY-2-[[(3,5-DIMETHYL-4-METHOXY PYRIDINYL)-METHYL]THIO]-1H-BENZIMIDAZOLEEsomeprazole impurity C5-METHOXY-2-(4-METHOXY-3,5-DIMETHYL-2-PYRIDINYL)METHYL THIO-1H-BENZIMIDAZOLE2-{[(3,5-dimethyl-4-methoxy-2-pyridinyl)-methyl]-thio}-5-methoxy-1h-benzimidazole5-METHOXY-2-{[(3,5-DIMETHYL-4-METHOXY-2-PYRIDINYL)METHYL]THIO}-1H-BENZIMIDAZOLE (OMEPRAZOLE SULFIDE)e SuLH 168/22
5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio]benzimidazoleUfiprazole [INN]MFCD008690215-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)thio)-1H-benzo[d]imidazole6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfanyl]-1H-benzimidazoleCHEMBL892CAS-73590-85-95-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]thio]-1H-benzimidazole
데이터베이스 식별자
- CAS
73590-85-9
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 85.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 387
물리화학적 성질
- 녹는점
- 122 to · 122.0 to 126.0 °C
- 끓는 점
- 539.7 · 539.7±60.0 °C(Predicted)
- 밀도
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 9.81 · 9.81±0.10(Predicted)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- 주요 응용
- 소분자 약용
- 화장품 원료 기능
- 피부 컨디셔닝
- InChI
- InChI=1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
- InChIKey
- XURCIPRUUASYLR-UHFFFAOYSA-N
- SMILES
- C1(SCC2=NC=C(C)C(OC)=C2C)NC2=CC(OC)=CC=C2N=1
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (78%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 31-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20580
Hazard Classes and CategoriesSkin Irrit. 2 (78%)
안전 데이터
- wgk
- 3
- HS 번호
- 29339900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26
화학 및 산업
응용 분야
개요Omeprazole sulfide is an intermediate used in the production of the gastric proton pump inhibitors, omeprazole and esomeprazole . As a degradation product, it is reported to be a direct-acting inhibitor of cytochrome P450 2C19 in pooled human liver microsomes (IC50 = 9.7 μM).
상·하류 제품 정보
상류 원료
하류 제품
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