基本情報
- CAS
4394-00-7- 標準SMILES
O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1- InChIKey
JZFPYUNJRRFVQU-UHFFFAOYSA-N- 分子式
- C13H9F3N2O2
- 平均分子量
- 282.22 g/mol
- 単同位体質量
- 282.06161219
概要
Niflumic acid is a member of pyridines and an aromatic carboxylic acid.
名称と識別子
- 優先名称
- Niflumic Acid
- IUPAC
- 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
- 現地名
- ニフルム酸
- 英語名
- Niflumic acid
- 分子式
- C13H9F3N2O2
- 分子量
- 282.22
名称と別名
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
名称をさらに表示
2-(3-トリフルオロメチルアニリノ)ニコチン酸2-[3-(トリフルオロメチル)アニリノ]ニコチン酸アクトールニフルム酸ニフルリルホレノール2-[[3-(トリフルオロメチル)フェニル]アミノ]-3-ピリジンカルボン酸ランドルマニフルミン酸2-(α,α,α-トリフルオロ-m-トルイジノ)ニコチン酸2-[(3-トルフルオロメチルフェニル)アミノ]ニコチン酸2-(3-トリフルオロメチルアニリノ)ピリジン-3-カルボン酸2-[3-(トリフルオロメチル)フェニルアミノ]ピリジン-3-カルボン酸2-{[3-(トリフルオロメチル)フェニル]アミノ}ピリジン-3-カルボン酸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
物性
構造計算による物性
- XLogP
- 3.7
- 極性表面積
- 62.2 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 7
- 回転可能結合数
- 3
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 349
実験および物理化学的性質
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]
物理化学的性質
- 融点
- 203 · 203-204 °C
- 沸点
- 378 · 378.0±42.0 °C(Predicted)
- 比重(密度)
- 1.3935 · 1.3935 (estimate)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
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%)
毒性情報
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
NIFLUMIC ACID
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
安全データ
- wgk
- 3
- rtecs
- QT2999100
- ridadr
- UN 2811 6.1/PG 3
- 毒性
- LD50 in rats (mg/kg): 370 orally; 155 i.p. (Sorenson)
- hs_code
- 29333999
- risk_code
- 20/21/22-36/37/38
化学と産業
薬理情報
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
用途と製造
関連反応
7 件
化合物ノート
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