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CAS No.: | 114-76-1 |
---|---|
Name: | Sodium phenylpyruvate |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C9H8O3.Na |
Molecular Weight: | 186.143 |
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; |
EINECS: | 204-053-2 |
Density: | 1.257g/cm3 |
Melting Point: | >300 °C(lit.) |
Boiling Point: | 299.1 °C at 760 mmHg |
Flash Point: | 148.9 °C |
Solubility: | Soluble in water |
Appearance: | White powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 22-24/25-36-26 |
PSA: | 57.20000 |
LogP: | -0.45190 |
(Z)-5'-benzylidenecyclohexanespiro-2'-(1',3'-dioxolan)-4'-one
A
cyclohexanone
B
sodium phenylphyruvate
Conditions | Yield |
---|---|
With sodium hydroxide In tetrahydrofuran; water for 18h; Ambient temperature; | A n/a B 89% |
5-benzylidenehydantoin
sodium phenylphyruvate
Conditions | Yield |
---|---|
With sodium hydroxide In water at 140℃; for 3h; Hydrolysis; | 77% |
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% |
L-phenylalanine
α-ketoglutarate monosodium salt
A
Glutamic acid
B
sodium phenylphyruvate
Conditions | Yield |
---|---|
With acetate buffer; N(1+)C5His2C16; PL(1+)2C16; copper(II) perchlorate In water at 30℃; for 48h; Kinetics; |
(Z)-4-benzylidene-2-methyl-5(4H)-oxazolone
sodium phenylphyruvate
Conditions | Yield |
---|---|
With hydrogenchloride; sodium methylate In methanol for 3h; Product distribution; Mechanism; |
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 |
Conditions | Yield |
---|---|
With sodium hydroxide In propan-1-ol; water at 125 - 130℃; under 2250.23 Torr; Temperature; Pressure; Inert atmosphere; |
Conditions | Yield |
---|---|
In methanol at 20℃; for 5h; | 95% |
sodium phenylphyruvate
<15N>-L-phenylalanine
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% |
N-methoxylamine hydrochloride
sodium phenylphyruvate
Pd{O2CC(CH2C6H5)N(OCH3)}2
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% |
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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%.
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%.
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