3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid

• ChemBase编号: 157582
• 分子式: C13H16O4
• 平均质量: 236.26374
• 单一同位素质量: 236.10485899
• SMILES: CC(Cc1ccc(cc1)C(C)C(=O)O)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: 3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid
• IUPAC传统名: 3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid
• 别名: 2-[4-(2-Carboxypropyl)phenyl]propionic acid; 3-[4-(1-Carboxyethyl)phenyl]-2-methylpropionic acid; Carboxyibuprofen; 4-(1-Carboxyethyl)-α-methyl-benzenepropanoic Acid; 2,4’-(2-Carboxypropyl)phenylpropionic Acid; Carboxyibuprofen; Ibuprofen Carboxylic Acid(Mixture of Diastereomers)

登记号

• CAS号: 15935-54-3
• MDL号: MFCD08063737
• Beilstein号: 5951324
• PubChem SID: 162251719
• PubChem CID: 10444113

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: 24.263327 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; DMF; DMSO; Ethyl Acetate
• 外观: White Solid
• 熔点: 114-116°C

安全信息

• 保存条件: -20°C Freezer
• 德国WGK号: 3

产品相关信息

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C13H16O4

详细说明

Sigma Aldrich - 32443

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - I140015

The major 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)