2-[6-(2H3)methoxynaphthalen-2-yl]acetic acid

• ChemBase编号: 173058
• 分子式: C13H12O3
• 平均质量: 216.23258
• 单一同位素质量: 216.07864424
• SMILES: c1cc(cc2c1cc(cc2)CC(=O)O)OC
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CC(=O)O
• InChI: InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)
• InChIKey: PHJFLPMVEFKEPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(^2H₃)methoxynaphthalen-2-yl]acetic acid
• IUPAC传统名: [6-(^2H₃)methoxynaphthalen-2-yl]acetic acid
• 别名: 2-(6-Methoxy-d3-2-naphthyl)acetic Acid; 6-Methoxy-d3-2-naphthylacetic Acid; 6-MNA-d3; BRL 10720-d3; Desmethyl Naproxen-d3; 6-Methoxy-2-naphthaleneacetic Acid-d3 (Desmethyl Naproxen-d3)

登记号

• PubChem SID: 164228968
• PubChem CID: 45039727

理论计算性质

• Acid pKa: 4.1575074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0838194
• LogD (pH = 7.4): -0.6191144
• Log P: 2.4427996
• 摩尔折射率: 60.279 cm^3
• 极化性: 24.542353 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 176-177°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M264697

A labelled metabolite of Nabumetone (N200500). A competitive, non-selective COX inhibitor.

参考文献

• Turpeinen et. al.: Drug Metabolism and Dispositoin, 37: 1017 (2009)
• Daniels, F., et al.: J. Invest. Dermatol., 44, 259 (2009)
• Bosca, F., et al.: Photochem. Photobiol., 71, 173 (2009)