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디클로페낙 나트륨

Arthrotec

HCID 3032
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인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
15307-79-6
표준 SMILES
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey
DCOPUUMXTXDBNB-UHFFFAOYSA-M
분자식
C14H10Cl2NO2-
평균 분자량
295.1 g/mol
단동위원소 질량
294.0088589

개요

Diclofenac(1-) is the conjugate base of diclofenac. It is a conjugate base of a diclofenac.

이름 및 식별자

우선 이름
Arthrotec
IUPAC
2-[2-(2,6-dichloroanilino)phenyl]acetate
현지명
디클로페낙 나트륨
영어명
Diclofenac sodium
분자식
C14H10Cl2NNaO2
분자량
318.13

이름 및 동의어

ArthrotecRefChem:916257239810-53-8diclofenac(1-)2-[2-(2,6-dichloroanilino)phenyl]acetate{2-[(2,6-dichlorophenyl)amino]phenyl}acetateOrthophen86522-08-9CHEBI:48311DTXSID201189538BDBM50174201NSC755403
이름 더 보기
디클로페낙나트륨디클로페낙나트륨(DICLOFENACSODIUM)DICLOFENAC SODIUM SALTVOLTARENSolarazetsudohminDiclofenac SodiuAceclofenac EP IMpurity ASODIUM 2-(2,6-DICHLOROANILINO)PHENYLACETATEsodium 2-[2-(2,6-dichloroanilino)phenyl]acetateN-(2,6-Dichlorophenyl)-o-aminophenylacetic acid sodium saltNaclof
STK177318AKOS000305881NSC-755403[2-(2,6-dichloroanilino)phenyl]acetateNCGC00021336-03NCGC00021336-04NCGC00021336-05NCGC00021336-09

데이터베이스 식별자

CAS
15307-79-6、86522-08-9
PubChem CID
3032
DTXSID
DTXSID201189538
ChEBI
CHEBI:48311
Nikkaji
J1.539.129D

물성

구조 계산 물성

XLogP
5
극성 표면적
52.2 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
3
무거운 원자 수
19
형식 전하
-1
복잡도
298

물리화학적 성질

녹는점
288 · 288-290°C
밀도
0.781 g/cm3 · 0.781 g/cm3
저장 조건
room temp
용해도
2 O: · H2O: 50 mg/mL
산도 계수 (pKa)
4 · 4(at 25℃)
물리적 상태
흰색 고체
색상
흰색에서 거의 흰색
생물학적 소스
synthetic
수용성
50 mg/ml까지 · 50mg/ml까지 물에 용해됩니다.
Merck
14 · 14,3081
BCS Class
2 · 2
안정성
안정적인.
주요 응용
법의학 및 독성학의약품(소분자)
InChI
InChI=1S/C14H11Cl2NO2.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1
InChIKey
KPHWPUGNDIVLNH-UHFFFAOYSA-M
SMILES
C1(=CC=CC=C1CC([O-])=O)NC1=C(Cl)C=CC=C1Cl.[Na+]

화학적 성질

Off-White Crystalline Solid

안전 및 규제

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

안전 데이터

wgk
3
rtecs
AG6330000
ridadr
UN 2811 6.1/PG 3
독성
LD50 in mice, rats (mg/kg): ~390, 150 orally (Krupp)
HS 번호
29224999
risk_code
25-36/37/38-63
hazard_code
T,Xi
safety_code
22-36/37-45-36-26-60-20
포장분류
III
위험 등급
6.1(b)
기존화학 물질
KE-10179
Hazard Classifications
Acute Tox. 3 OralAquatic Chronic 2Repr. 2STOT RE 1
스토리지 클래스
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 1건

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.

응용 분야 · 5건

용도1. 백내장 수술시 다음 증상의 방지. ·수술 후 염증 ·수술 중 축동. ·수정체 축출과 인공수정체 삽입술과 관련된 낭포황반부종. 2. 전안부의 염증 치료. ·만성 결막염등 비감염성 염증 ·외상 후 염증.

개요Diclofenac is a non-steroidal anti-inflammatory drug (NSAID) and COX inhibitor (IC50s = 0.9-2.7 and 1.5-20 μM, for human COX-1 and COX-2, respectively). It is also an active metabolite of diclofenac methyl ester and diclofenac amide . Diclofenac inhibits release of arachidonic acid (Item Nos. 90010 | 90010.1 | 10006607) induced by A23187 in isolated rat peritoneal neutrophils and macrophages (IC50s = 60 and 10 μM, respectively). Transdermal administration of diclofenac inhibits carrageenan-induced paw edema in rats. Formulations containing diclofenac have been used in the treatment of pain associated with osteoarthritis, rheumatoid arthritis, and ankylosing spondylitis.

역사Diclofenac sodium is a classic nonsteroidal anti-inflammatory drug (NSAID), known for its potent antipyretic, analgesic, and anti-inflammatory effects, and is marketed under brand names such as Voltaren. Its discovery and widespread use have had a profound impact on the treatment of pain and inflammation.Discovery and Patent (1965): Diclofenac sodium was synthesized by a team of researchers Rudolf Pfister and Alfred Sallmann at the Swiss pharmaceutical company Ciba-Geigy AG (now part of Novartis) while searching for a highly active and well-tolerated NSAID. The compound was patented in 1965.First Market Launch (1973): After extensive preclinical and clinical trials, diclofenac sodium was first marketed globally in 1973 under the brand name Voltaren. Its design philosophy is based on clear principles and aims to be an effective cyclooxygenase (COX) inhibitor.

Diclofenac sodium is a nonsteroidal anti-inflammatory compound and cyclooxygenase (COX) inhibitor. Oxidation of diclofenac sodium produces the metabolite 4'-hydroxy diclofenac) which demonstrates specific inhibition of Cox-2. Inhibition of Cox by diclofenac and 4'-hydroxy diclofenac suppresses prostaglandin E2 synthesis, producing anti-inflammatory and analgesic effects. Diclofenac is also shown to stabilize the native tetrameric conformation of transthyretin (TTR) fibrils, preventing the formation of insoluble amyloidogenic TTR deposits. Diclofenac Sodium is a substrate of CYP2C9. It is also used as an inhibitor of Cox-1 and Cox-2.

관련 반응

20건
반응 기록 만들기
HRID 93667 반응식
HRID 93667반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 96787 반응식
HRID 96787반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 136958 반응식
HRID 136958반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 143311 반응식
HRID 143311반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 150772 반응식
HRID 150772반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 155048 반응식
HRID 155048반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 188080 반응식
HRID 188080반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 207327 반응식
HRID 207327반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
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화합물 노트

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용도

일반 설명Pharmaceutical secondary standards for application in quality control, provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards.Diclofenac is a derivative of benzeneacetic acid. It is categorized under the class of non-steroidal anti-inflammatory drugs (NSAIDs). It shows inflammatory, analgesic and antipyretic activities.

상·하류 제품 정보

상류 원료

에틸알코올클로로아세틸 클로라이드2,6-디클로로페놀2-클로로벤조익산아닐린2,5-디클로로아닐린o-클로로톨루엔2,6-디클로로아닐린수산화나트륨염화알루미늄

하류 제품

1-(2,6-Dichlorophenyl)-2-hydroindole디클로페낙메틸에스테르Oxindole

추가 설명

정의ChEBI: Diclofenac sodium is the sodium salt of diclofenac. It contains a diclofenac(1-).