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Basic Description
| 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 |
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| Specifications & Purity | 10mM in Water |
| Storage Temp | Store at -80°C |
| Shipped In |
Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available. |
| Product Description |
Application： Phenylpyruvic acid, sodium salt is a substrate for phenylpyruvate decarboxylase and phenylpyruvate tautomerase.
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Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
- Superclass Benzenoids
| 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 |
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Names and Identifiers
| IUPAC Name | sodium;2-oxo-3-phenylpropanoate |
|---|---|
| INCHI | 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 |
| InChIKey | MQGYVGKMCRDEAF-UHFFFAOYSA-M |
| Smiles | C1=CC=C(C=C1)CC(=O)C(=O)[O-].[Na+] |
| 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 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Melt Point(°C) | >300°C |
|---|---|
| Molecular Weight | 186.140 g/mol |
| XLogP3 | |
| 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 |
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