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[ CAS No. 142-47-2 ] {[proInfo.proName]}

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Chemical Structure| 142-47-2
Chemical Structure| 142-47-2
Structure of 142-47-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 142-47-2 ]

CAS No. :142-47-2 MDL No. :MFCD00013074
Formula : C5H8NNaO4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 169.11 Pubchem ID :-
Synonyms :
Monosodium glutamate;MSG;Sodium glutamate
Chemical Name :Sodium (S)-2-amino-4-carboxybutanoate

Calculated chemistry of [ 142-47-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 30.46
TPSA : 103.45 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : -8.98
Log Po/w (XLOGP3) : -3.69
Log Po/w (WLOGP) : -2.07
Log Po/w (MLOGP) : -3.18
Log Po/w (SILICOS-IT) : -1.19
Consensus Log Po/w : -3.82

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.7
Solubility : 8480.0 mg/ml ; 50.1 mol/l
Class : Highly soluble
Log S (Ali) : 2.11
Solubility : 21600.0 mg/ml ; 127.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.89
Solubility : 1320.0 mg/ml ; 7.83 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 142-47-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H312-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 142-47-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 142-47-2 ]
  • Downstream synthetic route of [ 142-47-2 ]

[ 142-47-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 122-04-3 ]
  • [ 142-47-2 ]
  • [ 6758-40-3 ]
YieldReaction ConditionsOperation in experiment
29.81 g With sodium hydroxide In water at 0 - 20℃; for 1 h; In the reaction vessel, sodium glutamate 18.73g (0.11mol), water, 75g, stirring with 1mol / L aqueous sodium hydroxide solution of PH = 8, and slowly added dropwise at 0 28.31g step (1) of the resulting dichloroethane, nitrobenzene chloride solution, was dropwise added to 1mol / L aqueous sodium hydroxide to adjust the PH value of the reaction system was kept PH = 8, the reaction solution changed from white to purple discoloration, the addition was complete 1 hour reaction at room temperature, static layers were separated and the organic layer was extracted twice with water, the combined aqueous layer was acidified with hydrochloric PH = 1, the precipitated crystals were filtered and dried to give N- Nitrobenzoylhydrazone -L- glutamic acid 29.81 g, HPLC purity of 98.43percent, a yield of 99.03percent (with on-nitro benzoic acid).
Reference： [1] Patent: CN105439895, 2016, A, . Location in patent: Paragraph 0027; 0028
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