ABSTRACT

Three biologically active selenium bicyclic compounds N-aryl-(3-seleno-azabicyclo[3.3.1]non-2-yli dene)amines were synthesized. The effect of the substances structure on their protolytic properties was investigated. The substance solubility in hexane and pharmaceutically relevant buffer solutions (pH 2.0 and pH 7.4) was measured in the temperature range of 293.15 313.15 K by the saturation shake-flask method. Temperature dependences of the distribution coefficients of the compounds in the two-phase systems organic solvent (octanol, hexane)/buffer solution were obtained. Thermodynamic parameters of distribution process were calculated.

Compounds

#	Formula	Name
1	C6H14	hexane
2	C14H17ClN2Se	N-(3-chloro-4-methylphenyl)-3-selena-1-azabicyclo[3.3.1]nonan-2-imine
3	C13H15FN2Se	N-(4-fluorophenyl)-3-selena-1-azabicyclo[3.3.1]nonan-2-imine
4	C16H22N2Se	N-(4-isopropylphenyl)-3-selena-1-azabicyclo[3.3.1]nonan-2-imine
5	ClK	potassium chloride
6	ClH	hydrogen chloride
7	H2O	water
8	H2KO4P	monopotassium phosphate
9	HNa2O4P	disodium hydrogen phosphate

Datasets

The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type	Compound-#	Property	Variable	Constraint	Phase	Method	#Points
POMD	1	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Vibrating tube method	5
POMD	1 2	Mole fraction - 2 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 2	UV spectrophotometry	5
POMD	1 3	Mole fraction - 3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 3	UV spectrophotometry	5
POMD	4 1	Mole fraction - 4 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid Crystal - 4	UV spectrophotometry	5
POMD	5 6 7	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Amount concentration (molarity), mol/dm3 - 5; Liquid Amount concentration (molarity), mol/dm3 - 6; Liquid	Liquid	Vibrating tube method	5
POMD	8 9 7	Mass density, kg/m3 ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid Amount concentration (molarity), mol/dm3 - 8; Liquid Amount concentration (molarity), mol/dm3 - 9; Liquid	Liquid	Vibrating tube method	5

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Solubility and distribution of bicycle derivatives of 1,3-selenazine in pharmaceutically relevant media by saturation shake-flask method

Blokhina, S. V.[Svetlana V.], Ol'khovich, M. V.[Marina V.], Sharapova, A. V.[Angelina V.], Volkova, T. V.[Tatyana V.], Proshin, A. N.[Alexey N.], Perlovich, G. L.[German L.]

ABSTRACT