기본 정보
- CAS
301669-82-9- 표준 SMILES
COc1ccc2nc(S(=O)Cc3[nH]cc(C)c(=O)c3C)[nH]c2c1- InChIKey
VSOAYQZFYNZNKR-UHFFFAOYSA-N- 분자식
- C16H17N3O3S
- 평균 분자량
- 331.4 g/mol
- 단동위원소 질량
- 331.09906259
이름 및 식별자
- 우선 이름
- 2-((6-Methoxy-1H-benzimidazole-2-sulfinyl)methyl)-3,5-dimethylpyridin-4(1H)-one
- IUPAC
- 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-1H-pyridin-4-one
- 현지명
- 4-하이드록시오메프라졸
- 영어명
- 4-Hydroxy Omeprazole
- 분자식
- C16H17N3O3S
- 분자량
- 331.39
이름 및 동의어
301669-82-9DTXSID604316942-((6-Methoxy-1H-benzimidazole-2-sulfinyl)methyl)-3,5-dimethylpyridin-4(1H)-one2-[(6-Methoxy-1H-benzimidazole-2-sulfinyl)methyl]-3,5-dimethylpyridin-4(1H)-oneRefChem:1060553DTXCID90382524Desmethoxy Keto Esomeprazole2362529-32-42-(((6-Methoxy-1H-benzo[d]imidazol-2-yl)sulfinyl)methyl)-3,5-dimethylpyridin-4-olESOMEPRAZOLE IMPURITY DEsomeprazole Impurity 402-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-1H-pyridin-4-one
이름 더 보기
4-하이드록시오메프라졸Omeprazole Impurity 2Omeprazole Impurity MOmeprazole Impurity IVEsomeprazol impurity MEsomeprazol impurity NEsomeprazole impurity N4'-O-DesMethyloMeprazoleOmeprazole Impurity 215/014-Hydroxy Omeprazole(2Na+)Omeprazole Impurity H215/01
4-HYDROXY OMEPRAZOLE4-Hydroxy Omeprazole Preparation Kit2-(((5-methoxy-1H-benzo[d]imidazol-2-yl)sulfinyl)methyl)-3,5-dimethylpyridin-4(1H)-one2-[[(6-Methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl]-3,5-dimethyl-4-pyridinol; 4-Pyridinol, 2-[[(5-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl]-3,5-dimethyl- (9CI); 4-Desmethylomeprazole; 4-HydroxyomeprazoleEsomeprazole Impurity 98Esomeprazol Impurity H215orb3215798SCHEMBL7855102
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 103 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 587
물리화학적 성질
- 녹는점
- 200 · 200-201°C
- 끓는 점
- 726.5 · 726.5±70.0 °C(Predicted)
- 밀도
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- soluble in DMF, DMSO, Ethanol, Methanol
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 8.39 · 8.39±0.28(Predicted)
- 색상
- 흰색에서 밝은 노란색
- InChI
- InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)20)8-23(21)16-18-12-5-4-11(22-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19)
- InChIKey
- VSOAYQZFYNZNKR-UHFFFAOYSA-N
- SMILES
- C1(CS(C2NC3=CC(OC)=CC=C3N=2)=O)=NC=C(C)C(O)=C1C
화학적 성질
Light-Yellow Solid
화학 및 산업
응용 분야
용도A metaboloite of Omeprazole, an anttiulcerative
공급사77 곳
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