2-{4-[2-hydroxy-2-(2H3)methyl(3,3,3-2H3)propyl]phenyl}propanoic acid

• ChemBase编号: 170640
• 分子式: C13H18O3
• 平均质量: 222.28022
• 单一同位素质量: 222.12559444
• SMILES: c1cc(ccc1CC(O)(C)C)C(C)C(=O)O
• Canonical SMILES: CC(c1ccc(cc1)CC(O)(C)C)C(=O)O
• InChI: InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)
• InChIKey: UJHKVYPPCJBOSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-hydroxy-2-(^2H₃)methyl(3,3,3-^2H₃)propyl]phenyl}propanoic acid
• IUPAC传统名: 2-{4-[2-hydroxy-2-(^2H₃)methyl(3,3,3-^2H₃)propyl]phenyl}propanoic acid
• 别名: 4-(2-Hydroxy-2-methylpropyl)-α-methylbenzeneacetic Acid-d6; 2,4’-(2-Hydroxy-2-methylpropyl)phenylpropionic Acid-d6; Hydroxyibuprofen-d6; Ibuprofen OH-d6; rac 2-Hydroxy Ibuprofen-d6

登记号

• PubChem SID: 164226550
• PubChem CID: 57347707

理论计算性质

• Acid pKa: 4.629826
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4482847
• LogD (pH = 7.4): -0.32877558
• Log P: 2.3724434
• 摩尔折射率: 62.568 cm^3
• 极化性: 24.266506 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H942862

A human labelled metabolite of Ibuprofen.

参考文献

• Bales, J., et al.: Clin. Chem., 31, 757 (1985)
• Maurer, H., et al.: J. Anal. Toxicol., 25, 237 (1985)
• Zwiener, C., et al.: Anal. Bioanal. Chem., 372, 569 ( 2002), de Bernardi, B., et al.: J. Clin. Oncol., 21, 1592 (1985)