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CAS No. : | 34730-59-1 | MDL No. : | MFCD09838703 |
Formula : | C4H11N2NaO3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VRRABDXZDGRGPC-UHFFFAOYSA-M |
M.W : | 190.20 | Pubchem ID : | 23686675 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 35.54 |
TPSA : | 103.63 Ų |
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) : | -10.68 cm/s |
Log Po/w (iLOGP) : | -10.97 |
Log Po/w (XLOGP3) : | -4.54 |
Log Po/w (WLOGP) : | -0.84 |
Log Po/w (MLOGP) : | -1.37 |
Log Po/w (SILICOS-IT) : | -1.59 |
Consensus Log Po/w : | -3.86 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 2.17 |
Solubility : | 28200.0 mg/ml ; 148.0 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 2.98 |
Solubility : | 183000.0 mg/ml ; 963.0 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.54 |
Solubility : | 55.4 mg/ml ; 0.291 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.64 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | Stage #1: at 10℃; Stage #2: With sodium carbonate; sodium sulfite In water; toluene at 100 - 120℃; for 30 h; |
05 g of β-hydroxyethylethylenediamine (Imol) was placed in a reaction vessel equipped with a stirrer, a thermometer, a dropping funnel and an ice-salt bathThree-necked flask, stirring from the dropping funnel by adding a certain amount of concentrated sulfuric acid, in the drop process with ice salt bath so that the three-necked flask temperature of the material below 10 ° c, until the concentration of sulfuric acid added finished, remove the ice Salt bath, and then heated to vacuum distillation reaction until the anhydrous fractionation,The intermediate product was obtainedEthylenediamine ethanol sulfate,Among them, the distillation can be added as a water-carrying toluene. After the material was allowed to cool to room temperature, sodium carbonate solution was added until no gas evolved. A sulfonation reaction was carried out by adding a saturated solution of sodium sulfite (151 g of solute) (prepared by preheating). At 100 to 120 ° C,Refluxed for 30 hours, and then removed part of the vacuum distillation, cooling to 90 ~ 95 ° C, while hot filter to remove sodium and sodium sulfite crystallization, wasEthylenediamine sulfonic acid sodium salt crude, and then after cooling crystallization, acidification, recrystallization purification, salt and other subsequent refining process,To obtain a higher purityEthylenediamine sulfonic acid sodium salt, the product of the integrated yield of 75percent, there is the use of concentrated sulfuric acid on the equipmentQuality requirements, resulting in sulfur dioxide and other polluting gases; due to the need for multiple recrystallization separation of sodium sulfate, it will produce largeThe amount of acid-containing wastewater and other issues. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92.11% | at 30℃; for 5 h; Reflux | 1. Add 60 g (1 mol) of ethylenediamine to a 1000 ml reaction flask at 30 ° C, and then, while stirring, into the reaction flask.Slowly add 25wtpercent sodium vinyl sulfonate solution and add it dropwise within 1 hour.Then, the mixture was heated to reflux with stirring, and the reaction was refluxed for 4 hours, and the temperature was lowered to 30 ° C.Obtaining a mixed liquid containing sodium ethylenediamine sulfonate;2. The mixed solution is passed through a D001 type sulfonic acid resin adsorption column, and the unreacted ethylenediamine and sodium ethylenediamine sulfonate are adsorbed, and eluted with deionized water to remove the polyvinylsulfonic acid.Hydroxyethanesulfonic acid,And acidic impurities such as sulfate and unreacted sodium vinyl sulfonate, when the pH is greater than 6, the elution is stopped; 3. Elution with 10percent by weight sodium hydroxide solution,Displace the adsorbed ethylenediamine and ethylenediamineethanesulfonic acid. When the pH is greater than 12, the elution is stopped, and the liquid flowing out from the adsorption column of the strong acid type cation exchange resin is collected.Collecting a liquid having a pH of 7.5-12 to obtain a collecting liquid;4. The collected liquid is concentrated under reduced pressure to remove diethylamine (ethylenediamine and water are azeotroped, the common boiling point is 120 ° C), and the vacuum is vented with nitrogen (not to be exposed to air due to sodium ethanediamine sulfonate) , to obtain a concentrate, and finally dilute the concentrate to deionized water to a concentration of 50percent (v / v), and add sodium hydroxide to adjust the pH value of 11-12,Obtained 360g product, sampled and measured the solid content of 50.2percent, the content of 50percent (hydrochloric acid titration),The nitrogen content is 7.370 (theoretical value 7.368),The purity was calculated to be 99.97percent, and the yield was 92.11percent. |
0.91 g | for 24 h; Reflux | In an eggplant type flask, 0.62 g of 1 equivalent of ethylenediamine was added and dissolved in 10.05 mL of 1 mol / L sodium vinylsulfonate aqueous solution.After refluxing for 24 hours, the solvent was removed by an evaporator and dried under reduced pressure with an oil pump to obtain 0.91 g of a pale yellow solid containing sodium 2- (2-aminoethylamino) ethanesulfonate. |
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