2-oxo-3-phenylpropanoic acid

• ChemBase编号: 3521
• 分子式: C9H8O3
• 平均质量: 164.15802
• 单一同位素质量: 164.04734412
• SMILES: C(=O)(O)C(=O)Cc1ccccc1
• Canonical SMILES: O=C(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
• InChIKey: BTNMPGBKDVTSJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-3-phenylpropanoic acid
• IUPAC传统名: 3-phenylpyruvic acid; β-phenylpyruvate; phenylpyruvic acid
• 别名: 苯基丙酮酸; 2-氧代-3-苯基丙酸; 3-苯基丙酮酸; 苯丙酮酸; 3-Phenylpyruvic Acid; 2-Oxo-3-phenylpropanoic acid; 2-Oxo-3-phenylpropionic acid; 2-oxo-3-phenylpropanoic acid; Phenylpyruvate; 3-Phenylpyruvic acid; Keto-phenylpyruvate; beta-Phenylpyruvic acid; Phenylpyruvic acid; Phenylpyruvic acid; PHENYLPYRUVIC ACID, REAG

登记号

• CAS号: 156-06-9
• EC号: 205-847-1
• MDL号: MFCD00002589
• Beilstein号: 2207312
• PubChem SID: 46506809; 24857257; 160966960
• PubChem CID: 997
• FEMA编号: 3892
• 维基百科标题: Phenylpyruvic_acid
• Flavis Number: 8.109

理论计算性质

JChem

• Acid pKa: 3.3328593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25144005
• LogD (pH = 7.4): -1.5187234
• Log P: 1.9002137
• 摩尔折射率: 42.7116 cm^3
• 极化性: 16.456305 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.3
• LOG S: -2.25
• 溶解度: 9.32e-01 g/l

分子性质

理化性质

• 熔点: 150-154 °C; 150-154 °C(lit.); 158 - 160°C; 158-160 °C; ca 155°C dec.
• 疏水性(logP): 0.899

安全信息

• 保存注意事项: Light & Air Sensitive & Hygroscopic
• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98.0% (T); 95%; 98%
• 级别: purum
• 线性分子式: C6H5CH2COCOOH

详细说明

MP Biomedicals - 05217776

MP Biomedicals Rare Chemical collection

DrugBank - DB03884

Drug information: experimental

Sigma Aldrich - P8126

Caution
储存中可能发生降解，尤其在不干燥条件下。

Sigma Aldrich - 286958

包装
5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 286958.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.