N(4)-acetylsulfamethoxazole

HCID 65280CAS 21312-10-7

기본 정보

표준 SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
InChIKey: GXPIUNZCALHVBA-UHFFFAOYSA-N
분자식: C12H13N3O4S
평균 분자량: 295.32 g/mol
단동위원소 질량: 295.0626769

개요

N-acetylsulfamethoxazole is a sulfonamide compound having a 4-acetamidophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a drug metabolite and a marine xenobiotic metabolite. It is a sulfonamide and a member of isoxazoles. It is functionally related to a sulfanilamide and a sulfamethoxazole.

이름 및 식별자

우선 이름: N(4)-acetylsulfamethoxazole
IUPAC: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
영어명: 4-Acetylamino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide
분자식: C12H13N3O4S
분자량: 295.31

이름 및 동의어

N(4)-AcetylsulfamethoxazoleN(4)-acetylsulphamethoxazoleN-(4-(((5-Methyl-3-isoxazolyl)amino)sulfonyl)phenyl)acetamideN-(4-{[(5-methyl-3-isoxazolyl)amino]sulfonyl}phenyl)acetamideRefChem:55251321312-10-7AcetylsulfamethoxazoleN4-AcetylsulfamethoxazoleN-Acetyl sulfamethoxazoleN-(4-(N-(5-Methylisoxazol-3-yl)sulfamoyl)phenyl)acetamideN-acetylsulfamethoxazoleSMX-acetate

이름 더 보기

STX 606AcetylsulfisomezoleN4-AcetylsulfisomezoleSulfisomezole-N4-acetate4-AcetylsulfamethoxazoleN4-Acetylsulphamethoxazolen(sup4)-acetylsulfisomezole

4-Acetylamino-N-(5-methyl-3-isoxazolyl)benzenesulfonamidesulfamethoxazole acetateSulfamethoxazole EP Impurity AMFCD00205417N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide4'-((5-Methyl-3-isoxazolyl)sulfamoyl)acetanilideDTXSID8049044N-Acetyl-sulfamethoxazole

데이터베이스 식별자

CAS: 21312-10-7
PubChem CID: 65280
DTXSID: DTXSID8049044
ChEMBL: CHEMBL3560298
ChEBI: CHEBI:31169
UNII: 3I1988834Q
EC Number: 244-330-5
Nikkaji: J226.185E

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 110 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 4
무거운 원자 수: 20
형식 전하: 0
복잡도: 440

실험 및 물리화학적 성질

Drugs · 2건

Pharmaceuticals -> Antibiotics

Pharmaceuticals -> Metabolite of Sulfamethoxazole

LogP0.86

Physical DescriptionSolid

Collision Cross Section · 3건

178.52 Å² [M+Na]+ [CCS Type: DT; Method: stepped-field]

167.81 Å² [M+H]+

177.4 Å² [M+Na]+

물리화학적 성질

녹는점: 222 °C · 222°C dec.
밀도: 1.3953 · 1.3953 (rough estimate)
굴절률: 1.632 · 1.6320 (estimate)
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 5.6 · 5.60±0.50(Predicted)
물리적 상태: powder
색상: 밝은 오렌지색에서 밝은 갈색까지
수용성: 76 mg/L · 76mg/L(37℃)
BRN: 285801 · 285801
주요 응용: 법의학 및 독성학의약품(소분자)
InChI: 1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
InChIKey: GXPIUNZCALHVBA-UHFFFAOYSA-N
SMILES: O=S(NC1=NOC(C)=C1)(C2=CC=C(NC(C)=O)C=C2)=O

화학적 성질

Brown Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (96.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 30 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (96.7%)

안전 데이터

wgk: 3
HS 번호: 29350030
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

ATC CodeJ01EC01

Metabolism/MetabolitesAcetylsulfamethoxazole is a known human metabolite of sulfamethoxazole.

Tissue LocationsKidney

Cellular LocationsExtracellular

용도 및 제조

Use ClassificationPharmaceuticals -> Transformation products

응용 분야

용도A metabolite of Sulfamethoxazole.

상·하류 제품 정보

상류 원료

3-아미노-5-메틸이속사졸 4-(아세틸아미노)벤젠설포닐 클로라이드

하류 제품

술파메톡사졸

공급사50 곳

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

济南百隆化学有限公司[email protected] · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

추가 설명

정의ChEBI: A sulfonamide compound having a 4-acetamidophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom.

연결된 노트

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