기본 정보
- CAS
50700-49-7- 표준 SMILES
CC(=O)N=C1C=CC(=O)C=C1- InChIKey
URNSECGXFRDEDC-UHFFFAOYSA-N- 분자식
- C8H7NO2
- 평균 분자량
- 149.15 g/mol
- 단동위원소 질량
- 149.04767847
개요
N-acetyl-1,4-benzoquinone imine is a quinone imine and a ketoimine. It is functionally related to a 1,4-benzoquinone imine.
이름 및 식별자
- 우선 이름
- Acetimidoquinone
- IUPAC
- N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
- 현지명
- N-아세틸-4-벤조퀴논이민
- 영어명
- N-ACETYL-4-BENZOQUINONE IMINE
- 분자식
- C8H7NO2
- 분자량
- 149.15
이름 및 동의어
Napqi50700-49-7AcetimidoquinoneN-acetyl-4-benzoquinone imineN-Acetyl-p-benzoquinone imineN-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamideN-Acetyl-4-benzoquinoneimineN-Acetyl-p-benzoquinoneN-Acetyl-P-benzoquinoneimineN-Acetyl-p-quinoniminen-acetyl-p-benzoquinonimineCCRIS 5789
이름 더 보기
N-아세틸-4-벤조퀴논이민N-AcetylimidoquinoneChebi:29132synthesis-28N-ACETYL-PARA-QUINONEIMINEN-ACETYLBENZOQUINONE-IMINE
Acetamide, N-(4-oxo-2,5-cyclohexadien-1-ylidene)-G6S9BN13TIN-(4-Oxo-2,5-cyclohexadienylidene)acetamideBRN 24356212,5-Cyclohexadien-1-one, 4-acetylimino-DTXSID20198756N-(4-Oxo-2,5-cyclohexadien-1-ylidene)acetamideACETIMIDOQUINONE [MI]
데이터베이스 식별자
- CAS
50700-49-7- PubChem CID
- 39763
- DTXSID
DTXSID20198756- ChEMBL
물성
구조 계산 물성
- XLogP
- 0.1
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 266
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Metabolite of Paracetamol
물리화학적 성질
- 녹는점
- 74 · 74-75
- 끓는 점
- 255.6 · 255.6±43.0 °C(Predicted)
- 밀도
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- 저장 조건
- -70 °C · -70°C
- 용해도
- 클로로포름(약간 용해됨, 초음파 처리), DMSO(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- -3.37 · -3.37±0.20(Predicted)
- 색상
- 옅은 노란색에서 매우 어두운 빨간색까지
- 안정성
- 온도, 수분, 빛 및 산소에 민감함
- InChI
- 1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3
- InChIKey
- URNSECGXFRDEDC-UHFFFAOYSA-N
- SMILES
- CC(=O)\N=C1\C=CC(=O)C=C1
화학적 성질
Yellow Crystalline Solid
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 2 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
- 3
- rtecs
- AC6960000
- 독성
- LD50 i.p. in male BALB/c mice: 20 mg/kg (Dahlin, Nelson)
- HS 번호
- 2902110000
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolism/MetabolitesN-Acetyl-p-benzoquinone is a known human metabolite of acetaminophen.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysAcetaminophen Metabolism Pathway
응용 분야
개요N-Acetyl-4-benzoquinone imine (NAPQI) is a cytochrome P450 3A4 and 2E1 metabolite of acetaminophen that can be toxic to the liver when acetaminophen is consumed in large doses. At therapeutic doses of acetaminophen, NAPQI is inactivated by conjugation with glutathione. However, following toxic doses of acetaminophen, available liver reserves of glutathione are quickly depleted due to clearance of excess NAPQI, which enables hepatic proteins to become covalently modified by reactive metabolites and eventually results in hepatocyte necrosis.
용도N-Acetyl-4-benzoquinone imine (NAPQI) is a cytochrome P450 3A4 and 2E1 metabolite of acetaminophen that can be toxic to the liver when acetaminophen is consumed in large doses. At therapeutic doses of acetaminophen, NAPQI is inactivated by conjugation with glutathione. However, following toxic doses of acetaminophen, available liver reserves of glutathione are quickly depleted due to clearance of excess NAPQI, which enables hepatic proteins to become covalently modified by reactive metabolites and eventually results in hepatocyte necrosis.
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