2-(6-methoxy-1-methylnaphthalen-2-yl)propanoic acid

• ChemBase编号: 173919
• 分子式: C15H16O3
• 平均质量: 244.28574
• 单一同位素质量: 244.10994437
• SMILES: c1cc(cc2c1c(c(cc2)C(C)C(=O)O)C)OC
• Canonical SMILES: COc1ccc2c(c1)ccc(c2C)C(C(=O)O)C
• InChI: InChI=1S/C15H16O3/c1-9-13(10(2)15(16)17)6-4-11-8-12(18-3)5-7-14(9)11/h4-8,10H,1-3H3,(H,16,17)
• InChIKey: ULXOHJISFLPYOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxy-1-methylnaphthalen-2-yl)propanoic acid
• IUPAC传统名: 2-(6-methoxy-1-methylnaphthalen-2-yl)propanoic acid
• 别名: Methyl-6-methoxy-α-methyl-2-naphthaleneacetic Acid; 1-Methyl Naproxen

登记号

• PubChem SID: 164229829
• PubChem CID: 71750446

理论计算性质

• Acid pKa: 4.286889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2623823
• LogD (pH = 7.4): 0.5267071
• Log P: 3.4992073
• 摩尔折射率: 69.8947 cm^3
• 极化性: 28.151611 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

详细说明

Toronto Research Chemicals - M320390

1-Methyl Naproxen is an impurity of Naproxen (N377526). Naproxen impurity B.