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[ CAS No. 68399-77-9 ] {[proInfo.proName]}

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Chemical Structure| 68399-77-9
Chemical Structure| 68399-77-9
Structure of 68399-77-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 68399-77-9 ]

CAS No. :68399-77-9 MDL No. :MFCD00009629
Formula : C7H15NO5S Boiling Point : -
Linear Structure Formula :- InChI Key :NUFBIAUZAMHTSP-UHFFFAOYSA-N
M.W : 225.26 Pubchem ID :109333
Synonyms :
Chemical Name :2-Hydroxy-3-morpholinopropane-1-sulfonic acid

Calculated chemistry of [ 68399-77-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.24
TPSA : 95.45 ?2

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) : -10.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.04
Log Po/w (XLOGP3) : -4.12
Log Po/w (WLOGP) : -0.73
Log Po/w (MLOGP) : -1.43
Log Po/w (SILICOS-IT) : -1.06
Consensus Log Po/w : -1.68

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.62
Solubility : 9450.0 mg/ml ; 42.0 mol/l
Class : Highly soluble
Log S (Ali) : 2.72
Solubility : 118000.0 mg/ml ; 524.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.29
Solubility : 442.0 mg/ml ; 1.96 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.06

Safety of [ 68399-77-9 ]

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 [ 68399-77-9 ]

* 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 [ 68399-77-9 ]

[ 68399-77-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 110-91-8 ]
  • [ 126-83-0 ]
  • [ 68399-77-9 ]
YieldReaction ConditionsOperation in experiment
In water; EXAMPLE 6 3-(N-morpholino)-2-hydroxypropyl sulfonic acid A mixture of 174.24 gms (2 moles) of morpholine, 300 cc. of water and 196.5 gms (1 mole) of sodium-3-chloro-2-hydroxypropyl sulfonate is charged to a 1-liter, 2-neck flask equipped with stirrer and condenser. The suspension is stirred vigorously and refluxed for 3 hours. After cooling to about 25 C., the solution is passed through a column of Dowex 50 in order to remove sodium cations and form the free acid. The elude from the column, containing the product, is evaporated to a thick oil under vacuum. Upon diluting with alcohol, the product, in the form of a zwitterion, crystallizes readily. The product is filtered, washed with alcohol and dried. The yield is 160 gms of a white material melting at 280 C. with decomposition. Analysis of the product indicates a carbon content of 37.38%, a hydrogen content of 6.74%, and a nitrogen content of 6.24%. The calculated values are carbon, 37.3%; hydrogen, 6.7%; and nitrogen, 6.2%. The pKa of this product at 20 C. is 6.95.
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