Chemical Properties of Mifepristone

InChI

InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1

InChI Key

VKHAHZOOUSRJNA-UHFFFAOYSA-N

Formula

C29H35NO2

SMILES

CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C

Molecular Weight¹

429.60

Other Names

• 11.beta.-[p-(Dimethylamino)phenyl]-17.beta.-hydroxy-17-(1-propynyl)estra-4,9-dien-3-one
• 11«beta»-[p-(Dimethylamino)phenyl]-17«beta»-hydroxy-17-(1-propynyl)estra-4,9-dien-3-one
• 17«beta»-hydroxy-11«beta»-[4-(dimethylamino)-phenyl]-17«alpha»-(prop-1-ynyl)-estra-4,9-dien-3-one (Mifepristone)
• Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-propyn-1-yl)-, (11«beta»,17«beta»)-
• Mifegyne
• RU-38486
• RU-486

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[454.34; 1266.05]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.56650e+02
Coefficient B			3.28268e+00
Coefficient C			-2.75686e-03
Coefficient D			9.96880e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	454.34	J/mol×K	273.00	Calculated Property
Cp,gas	603.78	J/mol×K	353.78	Calculated Property
Cp,gas	731.06	J/mol×K	434.56	Calculated Property
Cp,gas	839.32	J/mol×K	515.33	Calculated Property
Cp,gas	931.71	J/mol×K	596.11	Calculated Property
Cp,gas	1011.39	J/mol×K	676.89	Calculated Property
Cp,gas	1081.52	J/mol×K	757.67	Calculated Property
Cp,gas	1145.23	J/mol×K	838.44	Calculated Property
Cp,gas	1205.69	J/mol×K	919.22	Calculated Property
Cp,gas	1266.05	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Mifepristone.

Mixtures

• Methyl Alcohol + Mifepristone
• Ethanol + Mifepristone
• 1-Propanol + Mifepristone
• 2-Propanol + Mifepristone
• 1-Butanol + Mifepristone
• Acetone + Mifepristone
• Ethyl Acetate + Mifepristone
• Tetrahydrofuran + Mifepristone
• Methyl Alcohol + Water + Mifepristone

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Measurement and Correlation of the Solubility of Mifepristone in Eight Pure and Water + Methanol Mixed Solvents at Temperatures from 273.15 to 318.15 K
• Joback Method
• McGowan Method
• NIST Webbook

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