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CAS No. : | 38880-58-9 | MDL No. : | MFCD01320397 |
Formula : | C7H17NO4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CNXPCGBLGHKAIL-UHFFFAOYSA-N |
M.W : | 211.28 | Pubchem ID : | 4985784 |
Synonyms : |
NDSB-211
|
Chemical Name : | 3-((2-Hydroxyethyl)dimethylammonio)propane-1-sulfonate |
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 47.98 |
TPSA : | 85.81 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) : | -8.41 cm/s |
Log Po/w (iLOGP) : | -4.28 |
Log Po/w (XLOGP3) : | -1.16 |
Log Po/w (WLOGP) : | 0.07 |
Log Po/w (MLOGP) : | -3.91 |
Log Po/w (SILICOS-IT) : | -3.57 |
Consensus Log Po/w : | -2.57 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.02 |
Solubility : | 200.0 mg/ml ; 0.948 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.15 |
Solubility : | 150.0 mg/ml ; 0.709 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.52 |
Solubility : | 6.44 mg/ml ; 0.0305 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.62 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | 3261 |
Hazard Statements: | H314 | Packing Group: | Ⅲ |
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 |
---|---|---|
(CH3)2NCH2CH2OH / Aethanol, /BRN= 109782/; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | In N,N-dimethyl-formamide at 70℃; for 48h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol at 20℃; for 2h; | 1 Weigh 44.6g N, N-dimethylethanolamine dissolved150mL absolute ethanol,And add to with mechanical stirringAnd the reflux device in a round-bottomed flask,Under stirring, 300 mL of an absolute ethanol solution containing 61.5 g of propane sultone was added.After adding room temperature to continue stirring 2h,Get a white precipitate, after centrifugation,After washing and purification, ethanol recovery,A hydroxyl group containing tertiary amine betaine is obtained.The tertiary amine betaine was dissolved in 500 mL of deionized water and added to a round bottom flask with mechanical stirring,Cooled to 5 ~ 10 ,With stirring, 92 g cyanuric chloride fine powder was added.After mixing,A solution of 26 g of sodium carbonate dissolved in 50 mL of deionized water was added portion wise with stirring.After adding continue to respond 2 ~ 3h.Then slowly add potassium acetate to the reaction solution to precipitate the product, after filtration,And washed with absolute ethanol, dried in vacuo,A tertiary amine betaine antibacterial agent with cyanuric chloride-based activity was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium carbonate In water at 5 - 10℃; | 1 Example 1 Weigh 44.6g N, N-dimethylethanolamine dissolved150mL absolute ethanol,And add to with mechanical stirringAnd the reflux device in a round-bottomed flask,Under stirring, 300 mL of an absolute ethanol solution containing 61.5 g of propane sultone was added.After adding room temperature to continue stirring 2h,Get a white precipitate, after centrifugation,After washing and purification, ethanol recovery,A hydroxyl group containing tertiary amine betaine is obtained.The tertiary amine betaine was dissolved in 500 mL of deionized water and added to a round bottom flask with mechanical stirring,Cooled to 5 ~ 10 ,With stirring, 92 g cyanuric chloride fine powder was added.After mixing,A solution of 26 g of sodium carbonate dissolved in 50 mL of deionized water was added portion wise with stirring.After adding continue to respond 2 ~ 3h.Then slowly add potassium acetate to the reaction solution to precipitate the product, after filtration,And washed with absolute ethanol, dried in vacuo,A tertiary amine betaine antibacterial agent with cyanuric chloride-based activity was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium carbonate; In water; at 0.1℃; | A hydroxyl group-containing tertiary amine betaine was prepared according to the method of Example 1.The tertiary amine betaine was dissolved in 500 mL of deionized water and added to a round bottom flask with mechanical stirring,Cool to about 10 C.108.5g of <strong>[1780-40-1]2,4,5,6-<strong>[1780-40-1]tetrachloropyrimidine</strong></strong> fine powder was added under stirring, and after stirring well,A solution of 26 g of sodium carbonate dissolved in 50 mL of deionized water was added portion wise with stirring.After adding continue to react 3 ~ 5h.Then slowly add potassium acetate to the reaction solution to precipitate the product, after filtration and washed with anhydrous ethanol,Vacuum drying to obtain a trichloropyrimidine active group tertiary amine betaine antibacterial agent. |
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