2-oxo-3-phenylpropanoic acid

• ChemBase ID: 3521
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-3-phenylpropanoic acid
• IUPAC Traditional name: 3-phenylpyruvic acid; β-phenylpyruvate; phenylpyruvic acid
• Synonyms: 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; 苯基丙酮酸; 2-氧代-3-苯基丙酸; 3-苯基丙酮酸; 苯丙酮酸

Database IDs

• CAS Number: 156-06-9
• EC Number: 205-847-1
• MDL Number: MFCD00002589
• Beilstein Number: 2207312
• PubChem SID: 24857257; 46506809; 160966960
• PubChem CID: 997
• FEMA ID: 3892
• Wikipedia Title: Phenylpyruvic_acid
• Flavis Number: 8.109

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3328593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25144005
• LogD (pH = 7.4): -1.5187234
• Log P: 1.9002137
• Molar Refractivity: 42.7116 cm^3
• Polarizability: 16.456305 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.3
• LOG S: -2.25
• Solubility (Water): 9.32e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 150-154 °C; 150-154 °C(lit.); 158 - 160°C; 158-160 °C; ca 155°C dec.
• Hydrophobicity(logP): 0.899

Safety Information

• Storage Warning: Light & Air Sensitive & Hygroscopic
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (T); 95%; 98%
• Grade: purum
• Linear Formula: C6H5CH2COCOOH

DETAILS

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

Packaging
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.