2-(6-methoxynaphthalen-2-yl)(3-13C,3,3,3-2H3)propanoic acid

• ChemBase编号: 174986
• 分子式: C14H14O3
• 平均质量: 231.25181484
• 单一同位素质量: 231.09764915
• SMILES: c1cc(cc2c1cc(cc2)C([13CH3])C(=O)O)OC
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(C(=O)O)[13CH3]
• InChI: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/i1+1
• InChIKey: CMWTZPSULFXXJA-OUBTZVSYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)(3-^1^3C,3,3,3-^2H₃)propanoic acid
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)(3-^1^3C,3,3,3-^2H₃)propanoic acid
• 别名: rac 6-Methoxy-α-(methyl-13C,d3)-2-naphthaleneacetic Acid; rac-Naproxen-13C,d3

登记号

• CAS号: 1216704-11-8
• PubChem SID: 164230896
• PubChem CID: 46782447

理论计算性质

• Acid pKa: 4.1903534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6579665
• LogD (pH = 7.4): -0.054211214
• Log P: 2.985786
• 摩尔折射率: 64.8535 cm^3
• 极化性: 26.386297 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 - N377528

Labelled Naproxen. An anti-inflammatory, analgesic, antipyretic. A non-steroidal anti-inflammatory.

参考文献

• Harrison, I.T., et al.: J. Med. Chem., 13, 203 (1970)