(2S)-2-hydroxy-4-phenylbutanoic acid

• ChemBase编号: 68527
• 分子式: C10H12O3
• 平均质量: 180.20048
• 单一同位素质量: 180.07864424
• SMILES: C(=O)([C@H](CCc1ccccc1)O)O
• Canonical SMILES: O[C@H](C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C10H12O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)/t9-/m0/s1
• InChIKey: JNJCEALGCZSIGB-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxy-4-phenylbutanoic acid
• IUPAC传统名: (2S)-2-hydroxy-4-phenylbutanoic acid
• 别名: (S)-2-Hydroxy-4-phenylbutyric acid; (αS)-α-Hydroxybenzenebutanoic Acid; (S)-2-Hydroxy-4-phenylbutanoic Acid; (S)-2-Hydroxy-4-phenylbutyric Acid; (S)-α-Hydroxybenzenebutanoate; L-4-Phenyl-α-hydroxybutyric Acid

登记号

• CAS号: 115016-95-0
• MDL号: MFCD06656492
• PubChem SID: 162034258
• PubChem CID: 11159656

理论计算性质

• Acid pKa: 4.1208735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23522814
• LogD (pH = 7.4): -1.4566362
• Log P: 1.6290655
• 摩尔折射率: 48.0598 cm^3
• 极化性: 18.833664 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

分子性质

理化性质

• 溶解度: Chloroform; Ethanol; Methanol
• 外观: White Solid
• 熔点: 110-112°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - H949090

Used in the preparation of benzothiophenes, benzofurans, and indoles useful in the treatment of insulin resistance and hyperglycemia.

参考文献

• Chang, A., et al.: Diabetes, 32, 830 (1983)
• Goldstein, B. et al.: Cell Biochem., 48, 33 (1983)
• Sredy, J., et al.: Metabolism, 44, 1074 (1983)