Bicalutamide

CAS Number: 90357-06-5

Molecular Mass: 430.38 g/mol

Formula: C₁₈H₁₄F₄N₂O₄S

Smiles: N#CC1=CC=C(C=C1C(F)(F)F)NC(=O)C(O)(C)CS(=O)(=O)C2=CC=C(F)C=C2

Synonymes: Bicalutamide, Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl-, Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl-, (±)-, N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide, ICI 176334, Casodex, (±)-4′-Cyano-α,α,α-trifluoro-3-[(p-fluorophenyl)sulfonyl]-2-methyl-m-lactotoluidide, Cosudex, ZD 176334, Casode

Bioactivity: Antiandrogen medication that is primarily used to treat prostate cancer.

Solubility in Different Solvents

Solvent	Temperature [K]	Crystal form	Solubility [mg/mL]	Reference
1-Octanol	293.15	Form I	0.61^?	[6]
1-Octanol	298.15	Form I	0.7^?	[6]
1-Octanol	303.15	Form I	0.81^?	[6]
1-Octanol	308.15	Form I	0.91^?	[6]
1-Octanol	313.15	Form I	1.06^?	[6]
Ethanol	293.15	Form I	8.4^?	[6]
Ethanol	298.15	Form I	10.29^?	[6]
Ethanol	303.15	Form I	12.51^?	[6]
Ethanol	308.15	Form I	15.04^?	[6]
Ethanol	313.15	Form I	17.18^?	[6]
Hexane	293.15	Form I	0.0024^?	[6]
Hexane	298.15	Form I	0.0035^?	[6]
Hexane	303.15	Form I	0.0049^?	[6]
Hexane	308.15	Form I	0.0066^?	[6]
Hexane	313.15	Form I	0.0089^?	[6]
Hexane	318.15	Form I	0.0115^?	[6]
Water	298.15	Form I	0.0027^?	[6]
Water	303.15	Form I	0.0035^?	[6]
Water	308.15	Form I	0.0045^?	[6]
Water	313.15	Form I	0.0056^?	[6]
Water	318.15	Form I	0.007^?	[6]

Thermodynamic parameters of solution

Solvent	Temperature [K]	Crystal form	ΔH_sol [kJ/mol]	ΔS_sol [J/mol/K]	ΔG_sol [kJ/mol]	Reference
1-Octanol	298.15	Form I	21.6	3.73	20.49	[6]
Ethanol	298.15	Form I	28.9	42.43	16.2	[6]
Hexane	303.15	Form I	49.2	50.7	34.2	[6]
Water	303.15	Form I	36.8	-7.37	39.0	[6]

Phase transitions

Transition type	Temperature [K]	Crystal form	ΔH [kJ/mol]	ΔS [J/mol/K]	ΔG [kJ/mol]	Reference
Melting	465.5	Form I	-	-	-	[6]
Sublimation	298.15	Form I	124.7	205.0	63.7	[11]