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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

Calculated chemistry of [ 142-47-2 ]

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 Ų

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   1~4

  • 1
  • [ 142-47-2 ]
  • [ 23356-96-9 ]
  • [ 17342-08-4 ]
Reference: [1] Patent: US2004/225133, 2004, A1, . Location in patent: Page 6
  • 2
  • [ 111-82-0 ]
  • [ 142-47-2 ]
  • [ 3397-65-7 ]
YieldReaction ConditionsOperation in experiment
88.67% at 20 - 40℃; for 3 h; The molar ratio of raw material methyl laurate and sodium glutamate of 1.8: 0.7 was chosen to mix potassium oxide in a molar ratio of 2: 1And magnesium oxide is a metal oxide catalyst, and the catalyst is added in an amount of 0.05 wtpercent of the total amount of the reactants.The synthesis was prepared according to the one-step synthesis method in Example 1, in which the reaction temperature of the primary mixer was generally controlled at20 to 30 degrees, in particular, a mixer inlet temperature control at 25 degrees, a mixer outlet temperature control at25 degrees; pH maintained at 10. The reaction temperature of the secondary mixer is generally controlled between 30 and 40 degrees. Specifically, the secondary mixingThe feed inlet temperature control 35 degrees, two mixer outlet temperature control at 35 degrees; pH maintained at 13.After the reaction was completed, 0.069percent methanol was separated to obtain lauroyl glutamic acid having an active content of 88.67percentSodium, purity up to 98percent.
Reference: [1] Patent: CN107353223, 2017, A, . Location in patent: Paragraph 0028; 0029; 0030
  • 3
  • [ 143-07-7 ]
  • [ 142-47-2 ]
  • [ 3397-65-7 ]
Reference: [1] JAOCS, Journal of the American Oil Chemists' Society, 2002, vol. 79, # 1, p. 41 - 46
  • 4
  • [ 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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