2-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetic acid

• ChemBase编号: 121642
• 分子式: C16H13Cl2NO4
• 平均质量: 354.18472
• 单一同位素质量: 353.02216326
• SMILES: N(c1c(Cl)cccc1Cl)c1c(CC(=O)OCC(=O)O)cccc1
• Canonical SMILES: OC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)
• InChIKey: MNIPYSSQXLZQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetic acid
• IUPAC传统名: aceclofenac; 2-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetic acid
• 别名: 2-(2-(2-((2,6-dichlorophenyl)amino)phenyl)acetoxy)acetic acid; 2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid carboxymethyl ester;; Aceclofenac; 2-[(2,6-Dichlorophenyl)-amino]benzeneacetic Acid Carboxymethyl Ester; Glycolic Acid [o-(2,6-Dichloroanilino)phenyl]acetate Ester; PR-82/3; Airtal; Aceclofar; Falcol; Gerbin; Preservex; Tresquim; Zerodol; Aceclofenac

登记号

• CAS号: 89796-99-6
• MDL号: MFCD00864296
• PubChem SID: 162215995
• PubChem CID: 71771

理论计算性质

• 摩尔折射率: 86.3151 cm^3
• 极化性: 33.552105 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.4446704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8380795
• LogD (pH = 7.4): 0.49170047
• Log P: 3.8828866

分子性质

理化性质

• 溶解度: DMSO: ≥20 mg/mL; Ethanol
• 外观: off-white to light tan powder; White Crystalline Solid
• 熔点: 149-150°C

安全信息

• 保存条件: -20°C Freezer
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25-36-50/53
• 安全公开号: 26-45-60-61
• GHS危险品标识: GHS06; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H319-H410
• GHS警示性声明: P273-P301 + P310-P305 + P351 + P338-P501
• 保存温度: room temp

药理学性质

• 生物活性机理: Cyclooxygenase-Inhibitor-1; Cyclooxygenase-Inhibitor-2; Prostaglandin-Antagonist-E2

产品相关信息

• 纯度: ≥98% (HPLC)
• 应用领域: Analgesic; Antiinflammatory agent
• Empirical Formula (Hill Notation): C16H13Cl2NO4

详细说明

Sigma Aldrich - A8861

Biochem/physiol Actions
Non-steroidal, anti-inflammatory drug (NSAID), with selectivity for COX-2 over COX-1.

Toronto Research Chemicals - A130400

Aceclofenac is an anti-inflammatory and analgesic drug.

参考文献

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