기본 정보
- CAS
1185112-19-9- 표준 SMILES
CCCCNC(=O)NS(=O)(=O)c1ccc(CO)cc1- InChIKey
SJRHYONYKZIRPM-UHFFFAOYSA-N- 분자식
- C12H18N2O4S
- 평균 분자량
- 286.35 g/mol
- 단동위원소 질량
- 286.09872823
개요
4-hydroxytolbutamide is a urea that consists of 1-butylurea having a 4-hydroxymethylbenzenesulfonyl group attached at the 3-position. It has a role as a metabolite. It is a member of benzyl alcohols, a sulfonamide and a member of ureas.
이름 및 식별자
- 우선 이름
- Hydroxytolbutamide
- IUPAC
- 1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea
- 영어명
- 4-Hydroxytolbutamide
- 분자식
- C12H18N2O4S
- 분자량
- 286.35
이름 및 동의어
5719-85-7HydroxytolbutamidehydroxymethyltolbutamideMethylhydroxytolbutamide1-Butyl-3-(4-hydroxymethylphenyl)sulfonylureaN-((Butylamino)carbonyl)-4-(hydroxymethyl)benzenesulfonamide52K8J94779DTXSID30205824Benzenesulfonamide, N-((butylamino)carbonyl)-4-(hydroxymethyl)-Benzenesulfonamide, N-[(butylamino)carbonyl]-4-(hydroxymethyl)-RefChem:923172DTXCID60128315
이름 더 보기
Tolbutamide HydroxyTolbutamide Impurity 4HydroxyMethylcarbutaMide Impurity4-Hydroxytolbutamide solution4-Hydroxytolbutamide Solution, 100ppm1-Butyl-3-(p-hydroxyMethylphenyl)sulfonylurea
4-HydroxytolbutamideHydroxy Tolbutamide4-hydroxy TolbutamideN-(Butylaminocarbonyl)-4-hydroxymethylbenzenesulfonamide4 hydroxy tolbutamideHydroxymethylcarbutamideN-(butylcarbamoyl)-4-(hydroxymethyl)benzenesulfonamideMFCD00144466
데이터베이스 식별자
- CAS
1185112-19-9、5719-85-7- PubChem CID
- 3656
- DTXSID
DTXSID30205824- ChEMBL
CHEMBL3942720- ChEBI
CHEBI:63799- UNII
- 52K8J94779
- Nikkaji
- J545.263E
물성
구조 계산 물성
- XLogP
- 1.1
- 극성 표면적
- 104 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 370
실험 및 물리화학적 성질
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 100 · 100-102 °C
- 밀도
- 1.268 · 1.268±0.06 g/cm3(Predicted)
- 인화점
- 2 ℃ · 2℃
- 저장 조건
- 2 · 2-8°C
- 용해도
- 12 mg/mL · 에탄올: 12mg/mL
- 산도 계수 (pKa)
- 4.96 · 4.96±0.10(Predicted)
- 물리적 상태
- 고체
- 색상
- 하얀색
- InChI
- 1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)
- InChIKey
- SJRHYONYKZIRPM-UHFFFAOYSA-N
- SMILES
- CCCCNC(=O)NS(=O)(=O)c1ccc(CO)cc1
화학적 성질
White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- ridadr
- UN 1648 3 / PGII
- HS 번호
- 29350090
- risk_code
- 11-20/21/22-36
- hazard_code
- F,Xn
- safety_code
- 16-36/37-24/25
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolism/Metabolites4-Hydroxytolbutamide is a known human metabolite of tolbutamide.
Tissue LocationsKidney
Cellular LocationsCytoplasm
응용 분야
개요4-hydroxy Tolbutamide is a cytochrome P450 2C8 (CYP2C8) and CYP2C9 metabolite of tolbutamide, a first-generation potassium channel blocker. Tolbutamide 4-hydroxylation is an often used probe reaction in the pharmaceutical industry for the characterization of CYP2C8 and CYP2C9 involvement in the metabolism of clinical drugs.
용도4-Hydroxytolbutamide has been used as a standard to assay the fungal biotransformation of tolbutamide to 4′-hydroxytolbutamide.
공급사53 곳
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추가 설명
정의ChEBI: A urea that consists of 1-butylurea having a 4-hydroxymethylbenzenesulfonyl group attached at the 3-position.
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