sodium 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoate

• ChemBase编号: 172208
• 分子式: C15H17NaO3
• 平均质量: 268.28345
• 单一同位素质量: 268.10753869
• SMILES: c1c(ccc(c1)CC1C(=O)CCC1)C(C(=O)[O-])C.[Na+]
• Canonical SMILES: [O-]C(=O)C(c1ccc(cc1)CC1CCCC1=O)C.[Na+]
• InChI: InChI=1S/C15H18O3.Na/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);/q;+1/p-1
• InChIKey: WORCCYVLMMTGFR-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoate
• IUPAC传统名: sodium 2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoate
• 别名: α-Methyl-4-[(2-oxocyclopentyl)methyl]benzeneacetic Acid Sodium Salt; CS 600; Loxonin; Sodium 2-[4-[(2-Oxocyclopentyl)methyl]phenyl]propionate; Sodium Loxoprofen; Loxoprofen Sodium

登记号

• CAS号: 80382-23-6
• PubChem SID: 164228118
• PubChem CID: 23663407

理论计算性质

• Acid pKa: 4.191381
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0188732
• LogD (pH = 7.4): 0.3064167
• Log P: 3.345719
• 摩尔折射率: 79.6361 cm^3
• 极化性: 26.64241 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol; Water
• 外观: White Solid
• 熔点: 203-205°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - L472900

A non-selective nonsteroidal anti-inflammatory drug (NSAID) that has been effective in reducing atherosclerosis in mice by reducing inflammation. It becomes active after metabolism in the body and inhibits the activation of cyclooxygenase.

参考文献

• Masahide H. et al.: J Clin Biochem Nutr., 47, 138 (2010)
• Noguchi, M. et al.: Biolog. Pharmac. Bull., 28, 2075 (2010)
• Hyun, J. et al.: Arch. Pharm. Res., 24, 541 (2010)