Sodium phenylpyruvate - 10mM in Water , CAS No.114-76-1

CAS: 114-76-1 Cat. No.: S420720 Molecular Weight: 186.14 Beilstein Registry Number: 4770978 EC Number: 204-053-2 PubChem CID: 23667645

GRADE & PURITY 10mM in Water

Synonyms

Sodium phenylpyruvate|114-76-1|Phenylpyruvic acid sodium salt|sodium 2-oxo-3-phenylpropanoate|Phenylpyruvic acid, sodium salt|7528CW33WW|NSC-1470|UNII-7528CW33WW|Benzenepropanoic acid, alpha-oxo-, sodium salt (1:1)|EINECS 204-053-2|MFCD00002590|Benzenepro

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Application：

Phenylpyruvic acid, sodium salt is a substrate for phenylpyruvate decarboxylase and phenylpyruvate tautomerase.

Specifications

Synonyms

Sodium phenylpyruvate | 114-76-1 | Phenylpyruvic acid sodium salt | sodium 2-oxo-3-phenylpropanoate | Phenylpyruvic acid, sodium salt | 7528CW33WW | NSC-1470 | UNII-7528CW33WW | Benzenepropanoic acid, alpha-oxo-, sodium salt (1:1) | EINECS 204-053-2 | MFCD00002590 | Benzenepro

Specifications & Purity

10mM in Water

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC(=O)C(=O)[O-].[Na+]
• IUPAC Name: sodium;2-oxo-3-phenylpropanoate
• InChIKey: MQGYVGKMCRDEAF-UHFFFAOYSA-M
• INCHI: 1S/C9H8O3.Na/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,11,12);/q;+1/p-1
• Isomeric SMILES: C1=CC=C(C=C1)CC(=O)C(=O)[O-].[Na+]
• WGK Germany: 3
• PubChem CID: 23667645
• Molecular Weight: 186.14
• Beilstein: 4770978

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpyruvic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpyruvic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyruvic acid derivatives
• Alternative Parents: Phenylpropanoic acids Alpha-keto acids and derivatives Ketones Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpyruvate - 3-phenylpropanoic-acid - Alpha-keto acid - Keto acid - Carboxylic acid salt - Ketone - Carboxylic acid derivative - Organic alkali metal salt - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyruvic acid derivatives. These are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): >300°C
• Molecular Weight: 186.140 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 186.029 Da
• Monoisotopic Mass: 186.029 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 185.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Sun Xiaolong, Hu Jiahuan, Wang Yifeng, Luo Xi, Huang He, Fu Yongqian.  (2023)  One-pot encapsulation of lactate dehydrogenase and Fe3O4 nanoparticles into a metal–organic framework: A novel magnetic recyclable biocatalyst for the synthesis of D-phenyllactic acid.  Frontiers in Bioengineering and Biotechnology,      [PMID:36698639] [10.3389/fbioe.2022.1124450]

2. Yifeng Wang, Xi Luo, Xiaolong Sun, Jiahuan Hu, Qing Guo, Baoxing Shen, Yongqian Fu.  (2022)  Lactate dehydrogenase encapsulated in a metal-organic framework: A novel stable and reusable biocatalyst for the synthesis of D-phenyllactic acid.  COLLOIDS AND SURFACES B-BIOINTERFACES,      [PMID:35636328] [10.1016/j.colsurfb.2022.112604]

3. Yufeng Zhou, Xiaolong Sun, Jiahuan Hu, Yingjie Miao, Xiangyu Zi, Xi Luo, Yongqian Fu.  (2024)  Enhanced catalytic activity and stability of lactate dehydrogenase for cascade catalysis of D-PLA by rational design.  JOURNAL OF BIOTECHNOLOGY,      [PMID:38185431] [10.1016/j.jbiotec.2024.01.004]

4. Xiaolong Sun, Jiahuan Hu, Yufeng Zhou, Xiangyu Zi, Huayue Zhu, Xi Luo, Yongqian Fu.  (2024)  Innovative strategy of ZIF-90 for co-immobilization of whole cells and enzymes in biocatalytic D-phenyllactic acid synthesis.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:39557268] [10.1016/j.ijbiomac.2024.137735]