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CAS No. : | 14933-09-6 | MDL No. : | MFCD00036910 |
Formula : | C19H41NO3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BHATUINFZWUDIX-UHFFFAOYSA-N |
M.W : | 363.60 g/mol | Pubchem ID : | 84705 |
Synonyms : |
|
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 17 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 104.51 |
TPSA : | 65.58 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) : | -4.12 cm/s |
Log Po/w (iLOGP) : | -0.91 |
Log Po/w (XLOGP3) : | 6.19 |
Log Po/w (WLOGP) : | 5.78 |
Log Po/w (MLOGP) : | 0.2 |
Log Po/w (SILICOS-IT) : | 2.02 |
Consensus Log Po/w : | 2.66 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.87 |
Solubility : | 0.00488 mg/ml ; 0.0000134 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -7.35 |
Solubility : | 0.0000162 mg/ml ; 0.0000000445 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -6.87 |
Solubility : | 0.0000486 mg/ml ; 0.000000134 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.81 |
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: |
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* 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 |
---|---|---|
92.55% | In acetone for 12h; Reflux; | |
In acetone | ||
Reflux; |
In ethyl acetate at 20℃; | Materials and Methods General procedure: The laboratory synthesis of sulfobetaines that belong to thegroup of N-alkyl-N,N-dimethyl-3-ammonio-1-propanesulfonateand N-alkyl-N,N-dimethyl-4-ammonio-1-butanesulfonate(Fig. 1) was carried out by the reaction of 1,3-propanesultone or 1,4-butanesultone with correspondingN,N-dimethylalkylamine in ethyl acetate at room temperature.The resulting crystalline products were separatedfrom the reaction mixture by filtration and further purifiedby recrystallization. The structure of the obtained compoundswas confirmed by spectroscopic methods and elementalanalysis. All surfactants synthesized are listed inTable 1. |
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