기본 정보
- CAS
4394-00-7- 표준 SMILES
O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1- InChIKey
JZFPYUNJRRFVQU-UHFFFAOYSA-N- 분자식
- C13H9F3N2O2
- 평균 분자량
- 282.22 g/mol
- 단동위원소 질량
- 282.06161219
개요
Niflumic acid is a member of pyridines and an aromatic carboxylic acid.
이름 및 식별자
- 우선 이름
- Niflumic Acid
- IUPAC
- 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
- 영어명
- Niflumic acid
- 분자식
- C13H9F3N2O2
- 분자량
- 282.22
이름 및 동의어
niflumic acid4394-00-7Acido niflumicoAcide niflumiqueNiflugelUP 832-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acidAcidum niflumicumDTXSID10233682-(3-(Trifluoromethyl)anilino)nicotinic acid2-[3-(Trifluoromethyl)anilino]nicotinic acidUP-83
이름 더 보기
niflumicNifluminic acidACTOLsc1332ForenolDONALGINNIFLURILLandrumaNiflumate
4U5MP5IUD8NSC-758196DTXCID9033682-(3-[Trifluoromethyl]anilino)nicotinic acidAcid, Niflumic2-((3-(trifluoromethyl)phenyl)amino)pyridine-3-carboxylic acid2-[[3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acidRefChem:389149
데이터베이스 식별자
- CAS
4394-00-7- PubChem CID
- 4488
- DTXSID
DTXSID1023368- ChEMBL
CHEMBL63323- ChEBI
CHEBI:34888- UNII
- 4U5MP5IUD8
물성
구조 계산 물성
- XLogP
- 3.7
- 극성 표면적
- 62.2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 349
실험 및 물리화학적 성질
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
Drugs
Pharmaceuticals -> NSAIDs
Pharmaceuticals -> Listed in ZINC15
Pharmaceutical
Pharmaceuticals -> Musculo-skeletal system -> Anti-inflammatory and antirheumatic products
LogP4.43
Solubility8.83e-02 g/L
Human DrugsPharmaceuticals
Melting Point203 °C
Physical DescriptionSolid
Collision Cross Section
156.8 Ų [M+H]+ [CCS Type: TW]
159.4 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 203 · 203-204 °C
- 끓는 점
- 378 · 378.0±42.0 °C(Predicted)
- 밀도
- 1.3935 · 1.3935 (estimate)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (56.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 99 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 07-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22710
Other Safety InformationIMAP assessments - 3-Pyridinecarboxylic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (56.6%)
독성 정보
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
NIFLUMIC ACID
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
안전 데이터
- wgk
- 3
- rtecs
- QT2999100
- ridadr
- UN 2811 6.1/PG 3
- 독성
- LD50 in rats (mg/kg): 370 orally; 155 i.p. (Sorenson)
- HS 번호
- 29333999
- risk_code
- 20/21/22-36/37/38
화학 및 산업
약리 정보
ATC Code
M02AA17
M - Musculo-skeletal system
M - Musculo-skeletal system
QM - Musculo-skeletal system
QM - Musculo-skeletal system
Protein Binding90% bound to plasma proteins.
PharmacodynamicsNiflumic acid, a nonsteroidal anti-inflammatory fenamate, is a Ca<sup>2+</sup>-activated Cl<sup>-</sup> channel blocker.
Mechanism of ActionNiflumic acid is able to inhibit both phospholipase A2 as well as COX-2, thereby acting as an antiinflamatory and pain reduction agent.
Biological Half-Life2.5 hours
Metabolism/MetabolitesHepatic.
MeSH Pharmacological Classification
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.
Compounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes.
Absorption, Distribution and ExcretionWell absorbed following oral administration.
Cellular LocationsCytoplasm
용도 및 제조
관련 반응
7건
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