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알클로페낙

Alclofenac

HCID 30951
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
22131-79-9
표준 SMILES
C=CCOc1ccc(CC(=O)O)cc1Cl
InChIKey
ARHWPKZXBHOEEE-UHFFFAOYSA-N
분자식
C11H11ClO3
평균 분자량
226.65 g/mol
단동위원소 질량
226.0396719

개요

Alclofenac is an aromatic ether in which the ether oxygen links an allyl group to the 4-position of (3-chlorophenyl)acetic acid.A non-steroidal anti-inflammatory drug, it was withdrawn from the UK market in 1979 due to concerns with its association with vasculitis and rash. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a drug allergen. It is a monocarboxylic acid, an aromatic ether and a member of monochlorobenzenes.

이름 및 식별자

우선 이름
Alclofenac
IUPAC
2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid
현지명
알클로페낙
영어명
ALCLOFENAC
분자식
C11H11ClO3
분자량
226.66

이름 및 동의어

alclofenac22131-79-9MedifenacPrinalginMervanAlclophenacAllopydinReufenacNeostenNeostonZumarilAlclofenaco
이름 더 보기
알클로페낙Argunw7320MY 101
EpinalAlclofenacum[4-(Allyloxy)-3-chlorophenyl]acetic acidW 73203-Chloro-4-(2-propenyloxy)benzeneacetic acidBenzeneacetic acid, 3-chloro-4-(2-propenyloxy)-(4-Allyloxy-3-chlorphenyl)essigsaeureDTXSID4020038

데이터베이스 식별자

CAS
22131-79-9
PubChem CID
30951
DTXSID
DTXSID4020038
ChEMBL
CHEMBL94081
ChEBI
CHEBI:31183
UNII
M9CP5H21N8
EC Number
244-795-4
Nikkaji
J3.154B

물성

구조 계산 물성

XLogP
2.5
극성 표면적
46.5 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
5
무거운 원자 수
15
형식 전하
0
복잡도
230

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15
LogP2.97
Human DrugsPharmaceuticals

물리화학적 성질

녹는점
90 · 90-91°C
끓는 점
324.6 °C · 324.6°C (rough estimate)
밀도
1.2401 · 1.2401 (rough estimate)
굴절률
1.453 · 1.4530 (estimate)
저장 조건
Refrigerator
용해도
클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa)
10.3 · pKa 10.3 (Uncertain)
물리적 상태
고체
색상
황백색에서 연한 노란색
수용성
13.1 mg/L · 13.1mg/L(25℃)

화학적 성질

Off-White to Pale Yellow Solid

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

독성 정보

Drug Induced Liver Injury · 6건

Drug Induced Liver Injury Rank (DILIrank 2.0)

Alclofenac

vMost-DILI-concern

8

Withdrawn

DOI:10.1016/j.drudis.2016.02.015

안전 데이터

독성
LD50 in mice, rats (mg/kg): 1100, 1050 orally; 600, 630 s.c.; 555, 530 i.p. (Lambelin)

화학 및 산업

약리 정보

ATC Code · 2건

M - Musculo-skeletal system

QM - Musculo-skeletal system

Protein BindingThe binding to plasma proteins is 90-99%.
Mechanism of Action · 1건

Alclofenac is an inhibitor of prostaglandin H2 synthase. The inhibition of the enzyme occurs through the reversible block of cyclooxygenase enzyme. Therefore, it prevents the production of inflammatory mediators (and pain) as prostacyclins and prostaglandins. Aclofenac has the ability to inhibit the biosynthesis of prostaglandins which may be an important factor in the action of these drugs, but in addition, the effect of these agents in displacing endogenous anti-inflammatory substances from plasma protein binding sites is thought to be an equally important effect in their mechanism of action

Biological Half-LifeThe plasma half-life varies between 1.5 and 5.5 hours.
Metabolism/Metabolitesthe main metabolic product is alclofenac itself and alclofenac glucuronide
MeSH Pharmacological Classification · 2건

Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.

Drugs that mimic the effects of stimulating postganglionic adrenergic sympathetic nerves. Included here are drugs that directly stimulate adrenergic receptors and drugs that act indirectly by provoking the release of adrenergic transmitters.

Absorption, Distribution and Excretion · 4건

The absorption of alclofenac from the gastrointestinal tract is irregular. After oral or rectal administration maximum plasma concentrations are reached within 1-4 hours.

관련 반응

9건
반응 기록 만들기
HRID 116933 반응식
HRID 116933반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 1262531 반응식
HRID 1262531반응물로uspto-grants-1984_06
HRID 1262534 반응식
HRID 1262534반응물로uspto-grants-1984_06
HRID 1262536 반응식
HRID 1262536반응물로uspto-grants-1984_06
HRID 1449153 반응식
HRID 1449153반응물로uspto-grants-1980_02
HRID 1560917 반응식
HRID 1560917반응물로Training data from https://doi.org/10.1039/C8SC04228D (1/10)
HRID 2164564 반응식
HRID 2164564반응물로uspto-grants-1985_03
HRID 2164567 반응식
HRID 2164567반응물로uspto-grants-1985_03
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화합물 노트

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이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트

Alclofenac is excreted in the urine mainly as glucuronide and as unchanged active substance.

The volume of distribution is 0.1 L / kg

For oral dose of 500mg: Renal clearance constant (av) 35ml/min Overall clearance constant (av) 37-69ml/min

용도 및 제조

Use ClassificationPharmaceuticals

응용 분야

용도Analgesic; antipyretic; anti-inflammatory.

상·하류 제품 정보

상류 원료

페닐아세토나이트릴알릴페닐에테르수산화칼륨

공급사24 곳

艾吉析科技(上海)有限公司17717235263 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
InvivoChem中国13549236410 · [email protected]
韶关市启程生物科技有限公司18122215013 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
江苏倍达医药科技有限公司0512-63009836 18994340901 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
艾吉析科技(上海)有限公司17717235263 17717235263 · [email protected]
成都华纯科技有限公司400-1166-196 15982826727 · [email protected]
上海睿升化工科技有限公司15026594951 · [email protected]
北京科易通达科技发展有限公司17743531240 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
TargetMol中国(陶术生物)4008200310 15002144251 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
ChemeGen 中国18818260767 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
InvivoChem+1-708-310-1919 +1-13798911105 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
추가 설명 · 1건

정의ChEBI: An aromatic ether in which the ether oxygen links an allyl group to the 4-position of (3-chlorophenyl)acetic acid.A non-steroidal anti-inflammatory drug, it was withdrawn from the UK market in 1979 due to concerns with its association with vasculitis and r sh.