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[ CAS No. 71119-22-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 71119-22-7
Chemical Structure| 71119-22-7
Structure of 71119-22-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 71119-22-7 ]

CAS No. :71119-22-7 MDL No. :MFCD00064350
Formula : C7H14NNaO4S Boiling Point : -
Linear Structure Formula :- InChI Key :MWEMXEWFLIDTSJ-UHFFFAOYSA-M
M.W : 231.25 Pubchem ID :3859613
Synonyms :
Chemical Name :Sodium 3-morpholinopropane-1-sulfonate

Calculated chemistry of [ 71119-22-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.23
TPSA : 78.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
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) : -5.71
Log Po/w (XLOGP3) : -3.15
Log Po/w (WLOGP) : -0.05
Log Po/w (MLOGP) : -0.62
Log Po/w (SILICOS-IT) : -0.32
Consensus Log Po/w : -1.97

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.97
Solubility : 2180.0 mg/ml ; 9.44 mol/l
Class : Highly soluble
Log S (Ali) : 2.08
Solubility : 27700.0 mg/ml ; 120.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.64
Solubility : 53.3 mg/ml ; 0.231 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.55

Safety of [ 71119-22-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 71119-22-7 ]

* 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 [ 71119-22-7 ]
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