2-[4-(2-carboxy-2-methylethyl)phenyl](3,3,3-2H3)propanoic acid

• ChemBase编号: 171494
• 分子式: C13H16O4
• 平均质量: 236.26374
• 单一同位素质量: 236.10485899
• SMILES: c1c(ccc(c1)CC(C)C(=O)O)C(C)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1)C(C(=O)O)C)C
• InChI: InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: DIVLBIVDYADZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-carboxy-2-methylethyl)phenyl](3,3,3-^2H₃)propanoic acid
• IUPAC传统名: 2-[4-(2-carboxy-2-methylethyl)phenyl](3,3,3-^2H₃)propanoic acid
• 别名: 4-(1-Carboxyethyl)-α-methylbenzenepropanoic Acid-d3; 2,4’-(2-Carboxypropyl)phenylpropionic Acid-d3; 2-[4-(2-Carboxypropyl)phenyl]propionic Acid-d3; Carboxyibuprofen-d3; Ibuprofen Carboxylic Acid-d3(Mixture of Diastereomers)

登记号

• CAS号: 1216505-29-1
• PubChem SID: 164227404
• PubChem CID: 57347581

理论计算性质

• Acid pKa: 3.972794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45117104
• LogD (pH = 7.4): -3.0014312
• Log P: 2.7792835
• 摩尔折射率: 62.4232 cm^3
• 极化性: 24.263525 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Solid
• 熔点: 117-120°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - I140017

The major labelled metabolite of Ibuprofen; may reduce the risk of cataract by protecting lenticular enzymes.

参考文献

• Bhuyan, K., et al.: Life Sci., 38, 1463 (1986)
• Blakytny, R., et al.: Biochem. J., 288, 303 (1986)
• Ganea, E., et al.: Eur. J. Biochem., 231, 181 (1986)
• Mitchell, J., et al.: Br. J. Pharmacol., 128, 1121 (1986)