イブプロフェンナトリウム

Ibuprofen, Sodium Salt

HCID 5338317CAS 31121-93-4

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.[Na+]
InChIKey: PTTPUWGBPLLBKW-UHFFFAOYSA-M
分子式: C13H17NaO2
平均分子量: 228.26 g/mol
単同位体質量: 228.11262406

名称と識別子

優先名称: Ibuprofen, Sodium Salt
IUPAC: sodium 2-[4-(2-methylpropyl)phenyl]propanoate
現地名: イブプロフェンナトリウム
英語名: IBUPROFEN SODIUM SALT
分子式: C13H17NaO2
分子量: 228.26

名称と別名

Ibuprofen, Sodium SaltRefChem:5538631121-93-4Ibuprofen sodium saltSodium ibuprofenSodium 2-(4-isobutylphenyl)propanoateSodium 2-(4-isobutylphenyl)propionateIbuprofen sodium anhydrousEINECS 250-477-6p-Isobutylhydratropic acid sodium saltsodium 2-[4-(2-methylpropyl)phenyl]propanoateIbuprofen (sodium)

名称をさらに表示

イブプロフェンナトリウム2-(4-イソブチルフェニル)プロピオン酸ナトリウム2-(p-イソブチルフェニル)プロピオン酸ナトリウムイブプロフェンナトリウム塩ナトリウム 2-[4-(2-メチルプロピル)フェニル]プロパノアート2-(4-イソブチルフェニル)プロパン酸ナトリウムibuprofensodium(±)-Ibuprofen-d3, SodiuM Salt(±)-Ibuprofen-d3 (sodium salt)p-isobutylhydratropicacidsodiumsaltp-isobutyl-hydratropicacisodiumsalt

sodium;2-[4-(2-methylpropyl)phenyl]propanoateO0PJ4UZ01UHydratropic acid, p-isobutyl-, sodium saltBenzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, sodium saltMFCD00133414AKOS0159946272-(p-isobutylphenyl)propionic acid sodium saltC13H17NaO2

データベース識別子

CAS: 31121-93-4
PubChem CID: 5338317
DTXSID: DTXSID4040501
ChEMBL: CHEMBL1241153
UNII: O0PJ4UZ01U
EC Number: 250-477-6
Nikkaji: J27.647B

物性

構造計算による物性

極性表面積: 40.1 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 16
形式電荷: 0
複雑度: 208

物理化学的性質

融点: 110 · 110-112 °C
貯蔵温度: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
溶解性: 2 O: · H2O: 100mg/mL、透明からわずかに濁っている場合があります
外見: Solid
色: ホワイトからオフホワイト
水溶解度: 2 O: · H2O: 100mg/mL, clear to slightly hazy
安定性: 安定。強力な酸化剤と相容れない
主な用途: 法医学と毒物学医薬品（低分子化合物）
InChI: 1S/C13H18O2.Na/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h4-7,9-10H,8H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKey: PTTPUWGBPLLBKW-UHFFFAOYSA-M
SMILES: [Na+].CC(C)Cc1ccc(cc1)C(C)C([O-])=O
CAS データベース: 31121 · 31121-93-4

化学的性質

化学的特性white powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 1% (2 of 210) of reports.

Danger

H302 (99%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P330, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 210 reports by companies from 5 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 - Benzeneacetic acid, .alpha.-methyl-4-(2-methylpropyl)-, sodium salt: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (99%)

安全データ

wgk: 3
rtecs: MU6641000
safety_code: 22-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

MeSH Pharmacological Classification · 3 件

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.

A subclass of analgesic agents that typically do not bind to OPIOID RECEPTORS and are not addictive. Many non-narcotic analgesics are offered as NONPRESCRIPTION DRUGS.