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Cas Database

Name	Sodium phenylpyruvate	EINECS	204-053-2
CAS No.	114-76-1	Density	1.257g/cm3
PSA	57.20000	LogP	-0.45190
Solubility	Soluble in water	Melting Point	>300 °C(lit.)
Formula	C₉H₈O₃.Na	Boiling Point	299.1 °C at 760 mmHg
Molecular Weight	186.143	Flash Point	148.9 °C
Transport Information	N/A	Appearance	White powder
Safety	22-24/25-36-26	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols	Xi
Synonyms	Benzenepropanoicacid, a-oxo-, sodium salt (9CI);Pyruvicacid, phenyl-, sodium salt (8CI);Phenylpyroracemic acid sodium salt;Phenylpyruvic acid sodium salt;Sodium 3-phenyl-2-oxopropionate;b-Phenylpyruvic acid sodium salt;Sodium b-phenylpyruvate;	Article Data	5

Sodium phenylpyruvate Synthetic route

: 93831-17-5
(Z)-5'-benzylidenecyclohexanespiro-2'-(1',3'-dioxolan)-4'-one

A: 108-94-1
cyclohexanone

B: 114-76-1
sodium phenylphyruvate

Conditions

Conditions	Yield
With sodium hydroxide In tetrahydrofuran; water for 18h; Ambient temperature;	A n/a B 89%

: 3775-01-7, 74805-60-0, 109754-06-5
5-benzylidenehydantoin

: 114-76-1
sodium phenylphyruvate

Conditions

Conditions	Yield
With sodium hydroxide In water at 140℃; for 3h; Hydrolysis;	77%

: 63-91-2
L-phenylalanine

: 113-24-6
sodium pyruvate

A: 114-76-1
sodium phenylphyruvate

B: 302-72-7
rac-Ala-OH

Conditions

Conditions	Yield
With acetate buffer; N(1+)C5His2C16; PL(1+)2C16; copper(II) perchlorate In water at 30℃; for 48h; Kinetics; var. catalysts;	A n/a B 27%

: 63-91-2
L-phenylalanine

: 22202-68-2
α-ketoglutarate monosodium salt

A: 617-65-2
Glutamic acid

B: 114-76-1
sodium phenylphyruvate

Conditions

Conditions	Yield
With acetate buffer; N(1+)C5His2C16; PL(1+)2C16; copper(II) perchlorate In water at 30℃; for 48h; Kinetics;

: 38879-46-8
(Z)-4-benzylidene-2-methyl-5(4H)-oxazolone

: 114-76-1
sodium phenylphyruvate

Conditions

Conditions	Yield
With hydrogenchloride; sodium methylate In methanol for 3h; Product distribution; Mechanism;

: 100-52-7
benzaldehyde

HI, I2: HI, I2

: 114-76-1
sodium phenylphyruvate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 76 percent / sodium acetate / acetic acid / 5 h / Heating 2: 77 percent / NaOH / H2O / 3 h / 140 °C View Scheme

: 3775-01-7
5-benzylidenehydantoin

: 114-76-1
sodium phenylphyruvate

Conditions

Conditions	Yield
With sodium hydroxide In propan-1-ol; water at 125 - 130℃; under 2250.23 Torr; Temperature; Pressure; Inert atmosphere;

: cobalt(II) chloride hexahydrate

: 75-09-2
dichloromethane

: 25599-08-0
tris[(6-methyl-2-pyridyl)methyl]amine

: 114-76-1
sodium phenylphyruvate

: [{(6Me3TPA)CoII}2(PP)](BPh4)2

Conditions

Conditions	Yield
In methanol at 20℃; for 5h;	95%

: 114-76-1
sodium phenylphyruvate

: 29700-34-3
<15N>-L-phenylalanine

Conditions

Conditions	Yield
With formate dehydrogenase; 1,4-dihydronicotinamide adenine dinucleotide; 15N-ammonium formate; phenylalanine dehydrogenase; diothiothreitol Ambient temperature; TRIS, pH=6.5-7.0, 0.1M HCl;	92%

: sodium tetrachloropalladate(II)

: 593-56-6
N-methoxylamine hydrochloride

: 114-76-1
sodium phenylphyruvate

: 154070-59-4
Pd{O2CC(CH2C6H5)N(OCH3)}2

Conditions

Conditions	Yield
With NaOH In water N2; soln. of sodium-α-oxocarboxylate and O-alkylhydroxylamine stirred at room temp. for 10-24 h; soln. of Na2PdCl4 added slowly;; washed with cold water; dried in high vacuum;; recrystd. from EtOH/H2O; elem. anal.;;	90%

Sodium phenylpyruvate Specification

The Benzenepropanoic acid, a-oxo-, sodium salt (1:1) with CAS registry number of 114-76-1 is also known as Sodium phenylpyruvate. The IUPAC name is Sodium 2-oxo-3-phenylpropanoic acid. Its EINECS registry number is 204-053-2. In addition, the formula is C₉H₈O₃.Na and the molecular weight is 187.14. This chemical is a white powder that may cause inflammation to the skin or other mucous membranes.

Physical properties about Benzenepropanoic acid, a-oxo-, sodium salt (1:1) are: (1)ACD/LogP: 0.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.3; (4)ACD/LogD (pH 7.4): -3.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Flash Point: 148.9 °C; (13)Enthalpy of Vaporization: 56.92 kJ/mol; (14)Boiling Point: 299.1 °C at 760 mmHg; (15)Vapour Pressure: 0.000546 mmHg at 25 °C.

Preparation of Benzenepropanoic acid, a-oxo-, sodium salt (1:1): it is prepared by hydrolysis reaction of 5-benzylidene-imidazolidine-2,4-dione. The reaction needs reagent NaOH and solvent H₂O at the temperature of 140 °C for 3 hours. The yield is about 77%.

Benzenepropanoic acid, a-oxo-, sodium salt (1:1) is prepared by hydrolysis reaction of 5-benzylidene-imidazolidine-2,4-dione.

Uses of Benzenepropanoic acid, a-oxo-, sodium salt (1:1): it is used to produce L-phenylalanine. The reaction occurs with reagents (R)-15-amino-methyl-14-hydroxy-5,5-dimethyl-2,8-dithia<9>(2,5)pyridinophane, Zn(ClO₄)*6H₂O and solvent methanol with other condition of ambient temperature for 24 hours. The yield is about 60%.

Benzenepropanoic acid, a-oxo-, sodium salt (1:1) is used to produce L-phenylalanine.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing. Do not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC=C(C=C1)CC(=O)C(=O)O.[Na+]
2. 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
3. InChIKey: MQGYVGKMCRDEAF-UHFFFAOYSA-N

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