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[ CAS No. 14933-09-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14933-09-6
Chemical Structure| 14933-09-6
Structure of 14933-09-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14933-09-6 ]

CAS No. :14933-09-6 MDL No. :MFCD00036910
Formula : C19H41NO3S Boiling Point : -
Linear Structure Formula :- InChI Key :BHATUINFZWUDIX-UHFFFAOYSA-N
M.W : 363.60 Pubchem ID :84705
Synonyms :
DMAPS;Zwittergent 3-14
Chemical Name :3-(N,N-Dimethylmyristylammonio)propanesulfonate

Calculated chemistry of [ 14933-09-6 ]

Physicochemical Properties

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

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) : -4.12 cm/s

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.81

Safety of [ 14933-09-6 ]

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:

Application In Synthesis of [ 14933-09-6 ]

* 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.

  • Downstream synthetic route of [ 14933-09-6 ]

[ 14933-09-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1120-71-4 ]
  • [ 112-75-4 ]
  • [ 14933-09-6 ]
YieldReaction ConditionsOperation 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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