基本情報
- CAS
17737-65-4- 標準SMILES
Cc1c(Cl)cccc1Nc1ncccc1C(=O)O- InChIKey
CLOMYZFHNHFSIQ-UHFFFAOYSA-N- 分子式
- C13H11ClN2O2
- 平均分子量
- 262.69 g/mol
- 単同位体質量
- 262.0509053
概要
Clonixin is a pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a (2-methyl-3-chlorophenyl)amino group. Used (as its lysine salt) for treatment of renal colic, muscular pain and moderately severe migraine attacks. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a vasodilator agent, a lipoxygenase inhibitor and a platelet aggregation inhibitor. It is a pyridinemonocarboxylic acid, an organochlorine compound and an aminopyridine. It is functionally related to a nicotinic acid. It is a conjugate acid of a clonixin(1-).
名称と識別子
- 優先名称
- Clonixin
- IUPAC
- 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid
- 現地名
- クロニキシン
- 英語名
- Clonixin
- 分子式
- C13H11ClN2O2
- 分子量
- 262.69
名称と別名
CLONIXIN17737-65-4Clonixic acidClonixineClonixinoSch 103042-(3-Chloro-o-toluidino)nicotinic acid2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acidClonixinumSch-103042-(3-Chloro-2-methylanilino)nicotinic acid2-(2'-Methyl-3'-chloro)anilinonicotinic acid
名称をさらに表示
2-(2-メチル-3-クロロアニリノ)ニコチン酸2-(3-クロロ-o-トルイジノ)ニコチン酸クロニキシン酸2-(3-クロロ-2-メチルアニリノ)ピリジン-3-カルボン酸クロニキシン2-[(3-クロロ-2-メチルフェニル)アミノ]ニコチン酸2-[(3-クロロ-2-メチルフェニル)アミノ]ピリジン-3-カルボン酸ChlonixinNSC 335505Clonixin >CLONIXIC ACIDClonixin, ≥ 98.0%Clonixin Impurity
DTXSID20461213-Pyridinecarboxylic acid, 2-[(3-chloro-2-methylphenyl)amino]-V7DXN0M42RCBA 93626NSC-335505CHEBI:762003-Pyridinecarboxylic acid, 2-((3-chloro-2-methylphenyl)amino)-DTXCID0026121
データベース識別子
- CAS
物性
構造計算による物性
- XLogP
- 3.8
- 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
- 4
- 回転可能結合数
- 3
- 重原子数
- 18
- 形式電荷
- 0
- 複雑度
- 301
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
Solubility34 [ug/mL] (The mean of the results at pH 7.4)
Human DrugsBreast Feeding; Lactation; Milk, Human; Anti-Inflammatory Agents, Non-Steroidal
物理化学的性質
- 融点
- 233 · 233-235°
- 沸点
- 410.2 · 410.2±45.0 °C(Predicted)
- 比重(密度)
- 1.323 · 1.3230 (rough estimate)
- 屈折率
- 1.527 · 1.5270 (estimate)
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 溶解性
- 15 mg/mL、透明 · DMSO：可溶15mg/mL、透明
- 外見
- 粉
- 酸解離定数(Pka)
- 1.69 · 1.69±0.36(Predicted)
- 色
- 白からベージュ
- Merck
- 14 · 14,2392
- InChI
- InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)
- InChIKey
- CLOMYZFHNHFSIQ-UHFFFAOYSA-N
- SMILES
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Other Safety InformationIMAP assessments - 3-Pyridinecarboxylic acid, 2-[(3-chloro-2-methylphenyl)amino]-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
毒性情報
Effects During Pregnancy and Lactation◉ Summary of Use during Lactation
安全データ
- wgk
- 3
- rtecs
- QT0960000
- 毒性
- LD50 in male mice, rats (mg/kg): 415, 335 orally; 198, 148 i.p.; 296, 325 s.c. (Tanaka)
- hs_code
- 2933.39.9200
- risk_code
- 20/21/22
- hazard_code
- Xn
- safety_code
- 36/37
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
PharmacodynamicsClonixin is a non-steroidal anti-inflammatory drug (NSAID) similar in structure to [DB00586]. It produces vasodilation and analgesia.
Mechanism of ActionThe mechanism of clonixin does not appear to have been investigated on a molecular level. It is presumed to function similarly to other NSAIDs by inhibiting cycloxygenase enzymes 1 and 2 resulting in a reduction in prostaglandin production.
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.
応用分野
使用Clonixin is a non-steroidal anti-inflammatory drug. It also has analgesic, antipyretic, and platelet-inhibitory actions. The compound has been reported to block prostaglandin synthesis, and to block inward calcium currents.
上流・下流製品情報
上流原料
サプライヤー78 社
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
関連反応
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化合物ノート
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