Chemical Properties of Spironolactone (CAS 52-01-7)

InChI

InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17?,18?,19-,21?,22?,23?,24-/m1/s1

InChI Key

LXMSZDCAJNLERA-PJKOONHHSA-N

Formula

C24H32O4S

SMILES

CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12

Molecular Weight¹

416.57

CAS

52-01-7

Other Names

• 17-Hydroxy-7«alpha»-mercapto-3-oxo-17«alpha»-pregn-4-ene-21-carboxylic acid «gamma»-lactone 7-acetate
• 17-Hydroxy-7«alpha»-mercapto-3-oxo-17«alpha»-pregn-4-ene-21-carboxylic acid «gamma»-lactone acetate
• 17-Hydroxy-7«alpha»-mercapto-3-oxo-17«alpha»-pregn-4-ene-21-carboxylic acid «gamma»-lactone 7-acetate
• 17-Hydroxy-7«alpha»-mercapto-3-oxo-17«alpha»-pregn-4-ene-21-carboxylic acid «gamma»-lactone acetate
• 17-«alpha»-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7-«alpha»-mercapto-3-oxo-«gamma»-lactone
• 17-«alpha»-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7-«alpha»-mercapto-3-oxo-«gamma»-lactone
• 17«alpha»-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7«alpha»-mercapto-3-oxo-, «gamma»-lactone, acetate
• 17«alpha»-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7«alpha»-mercapto-3-oxo-, «gamma»-lactone, acetate
• 3'-(3-Oxo-7-«alpha»-acetylthio-17-«beta»-hydroxyandrost-4-en-17-«beta»-yl)propionic acid lactone
• 3'-(3-Oxo-7-«alpha»-acetylthio-17-«beta»-hydroxyandrost-4-en-17-«beta»-yl)propionic acid lactone
• 3-(3-Keto-7«alpha»-acetylthio-17«beta»-hydroxy-4-androsten-17«alpha»-yl)propionic acid lactone
• 3-(3-Keto-7«alpha»-acetylthio-17«beta»-hydroxy-4-androsten-17«alpha»-yl)propionic acid lactone
• 3-(3-Oxo-7«alpha»-acetylthio-17«beta»-hydroxy-4-androsten-17«alpha»-yl)propionic acid-«gamma»-lactone
• 3-(3-Oxo-7«alpha»-acetylthio-17«beta»-hydroxy-4-androsten-17«alpha»-yl)propionic acid-«gamma»-lactone
• 7-«alpha»-(acetylthio)-17-«alpha»-hydroxy-3-oxopregn-4-ene-21-carboxylic acid, «gamma»-lactone
• 7-«alpha»-Acetylthio-3-oxo-17-«alpha»-pregn-4-ene-21,17-«beta»-carbolactone
• 7-«alpha»-(acetylthio)-17-«alpha»-hydroxy-3-oxopregn-4-ene-21-carboxylic acid, «gamma»-lactone
• 7-«alpha»-Acetylthio-3-oxo-17-«alpha»-pregn-4-ene-21,17-«beta»-carbolactone
• Abbolactone
• Acelat
• Aldace
• Aldactone
• Aldactone A
• Alderon
• Aldopur
• Almatol
• Altex
• Aquareduct
• Berlactone
• Deverol
• Diatensec
• Dira
• Duraspiron
• Euteberol
• Lacalmin
• Lacdene
• Laractone
• Melarcon
• Nefurofan
• Osiren
• Osyrol
• Pregn-4-ene-21-carboxylic acid, 7-(acetylthio)-17-hydroxy-3-oxo-, «gamma»-lactone, (7«alpha»,17«alpha»)-
• Pregn-4-ene-21-carboxylic acid, 7-(acetylthio)-17-hydroxy-3-oxo-, «gamma»-lactone, (7«alpha»,17«alpha»)-
• SC 15983
• SC 9420
• Sagisal
• Sincomen
• Spiresis
• Spiretic
• Spiridon
• Spiro-Tablinen
• Spiroctan
• Spiroctanie
• Spiroderm
• Spirolactone
• Spirolakton
• Spirolang
• Spirolone
• Spirone
• Spironocompren
• Spironolactone A
• Supra-puren
• Suracton
• Uractone
• Urusonin
• Verospiron
• Verospirone
• Xenalon

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-56.31	kJ/mol	Joback Calculated Property
ΔfH°gas	-638.41	kJ/mol	Joback Calculated Property
ΔfusH°	32.80	kJ/mol	Joback Calculated Property
ΔvapH°	93.06	kJ/mol	Joback Calculated Property
log10WS	[-4.20; -4.17]
log10WS	-4.20		Aq. Sol...
log10WS	-4.17		Estimat...
logPoct/wat	4.852		Crippen Calculated Property
McVol	317.350	ml/mol	McGowan Calculated Property
Pc	1611.58	kPa	Joback Calculated Property
Inp	3280.00		NIST
Tboil	1088.60	K	Joback Calculated Property
Tc	1370.40	K	Joback Calculated Property
Tfus	[407.65; 481.57]	K
Tfus	407.65	K	Aq. Sol...
Tfus	481.57	K	Determi...
Vc	1.190	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1278.66; 1627.47]	J/mol×K	[1088.60; 1370.40]
Cp,gas	1278.66	J/mol×K	1088.60	Joback Calculated Property
Cp,gas	1324.26	J/mol×K	1135.57	Joback Calculated Property
Cp,gas	1373.94	J/mol×K	1182.53	Joback Calculated Property
Cp,gas	1428.39	J/mol×K	1229.50	Joback Calculated Property
Cp,gas	1488.32	J/mol×K	1276.47	Joback Calculated Property
Cp,gas	1554.45	J/mol×K	1323.43	Joback Calculated Property
Cp,gas	1627.47	J/mol×K	1370.40	Joback Calculated Property

Similar Compounds

Find more compounds similar to Spironolactone.

Mixtures

• Spironolactone + Methyl Alcohol
• Spironolactone + Ethanol
• 1-Propanol + Spironolactone
• Spironolactone + Isopropyl Alcohol
• Spironolactone + 1-Butanol
• Spironolactone + Ethyl Acetate
• Spironolactone + Ethyl Acetate + Methyl Alcohol
• Spironolactone + Carbon dioxide

Sources

• Crippen Method
• Solubility of spironolactone in supercritical carbon dioxide: Experimental and modeling approaches
• Determination and correlation of solubility of spironolactone form II in pure solvents and binary solvent mixtures
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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