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L-Proline, 5-oxo-,sodium salt (1:1) (28874-51-3)

Identification
Name:L-Proline, 5-oxo-,sodium salt (1:1)
Synonyms:L-Proline,5-oxo-, monosodium salt (9CI);Proline, 5-oxo-, monosodium salt, L- (8CI);2-Pyrrolidinone-5-carboxylic acid sodium salt;2-Pyrrolidone-5-carboxylic acidsodium salt;5-Carboxy-2-pyrrolidone sodium salt;Ajidew N 50;Ajidew NL 50;PDSI 101;Sodium 2-oxo-5-pyrrolidinecarboxylate;Sodium2-pyrrolidinone-5-carboxylate;Sodium 2-pyrrolidone-5-carboxylate;Sodium L-pyrrolidonecarboxylate;Sodium pidolate;Sodium pyroglutamate;
CAS:28874-51-3
EINECS: 249-277-1
Molecular Formula: C5H6NNaO3
Molecular Weight: 151.09
InChI: InChI=1/C5H7NO3.Na/c7-4-2-1-3(6-4)5(8)9;/h3H,1-2H2,(H,6,7)(H,8,9);/q;+1/p-1/t3-;/m0./s1
Molecular Structure: (C5H6NNaO3) L-Proline,5-oxo-, monosodium salt (9CI);Proline, 5-oxo-, monosodium salt, L- (8CI);2-Pyrrolidinone-5...
Properties
Density:1.45
Appearance:Pale yellow transparent liquid
Specification:

The IUPAC name of Sodium L-pyroglutamate is sodium (2S)-5-oxopyrrolidine-2-carboxylate. With the CAS registry number 28874-51-3, it is also named as 2-Pyrrolidone-5-carboxylic acid sodium salt. The product's other registry numbers are 2494-03-3; 52497-17-3; 53935-45-8. Besides, this chemical is pale yellow transparent liquid which is a cyclized derivative of L-Glutamic acid. In addition, its molecular formula is C5H6NNaO3 and its molecular weight is 151.09. 

The other characteristics of Sodium L-pyroglutamate can be summarized as: (1)EINECS: 249-277-1; (2)ACD/LogP: -2.39; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -4.43; (5)ACD/LogD (pH 7.4): -5.92; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 1; (10)H bond acceptors: 4; (11)H bond donors: 2; (12)Freely Rotating Bonds: 1; (13)Polar Surface Area: 57.61 Å2; (14)Density: 1.45 g/cm3; (15)Flash Point: 227.8 °C; (16)Melting point: 125 °C; (17)Enthalpy of Vaporization: 78.09 kJ/mol; (18)Boiling Point: 453.1 °C at 760 mmHg; (19)Vapour Pressure: 1.79E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:[Na+].[O-]C(=O)[C@H]1NC(=O)CC1
(2)InChI:InChI=1/C5H7NO3.Na/c7-4-2-1-3(6-4)5(8)9;/h3H,1-2H2,(H,6,7)(H,8,9);/q;+1/p-1/t3-;/m0./s1
(3)InChIKey:CRPCXAMJWCDHFM-SYBSRVMOBU
(4)Std. InChI:InChI=1S/C5H7NO3.Na/c7-4-2-1-3(6-4)5(8)9;/h3H,1-2H2,(H,6,7)(H,8,9);/q;+1/p-1/t3-;/m0./s1
(5)Std. InChIKey:CRPCXAMJWCDHFM-DFWYDOINSA-M

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 10400mg/kg (10400mg/kg)   International Journal of Toxicology. Vol. 18(Suppl,

Safety Data
 

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