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| CAS No.: | 113299-40-4 |
|---|---|
| Name: | (R)-Bicalutamide |
| Molecular Structure: | |
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| Formula: | C18H14F4N2O4S |
| Molecular Weight: | 430.38 |
| Synonyms: | Propanamide,N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl-,(R)-;(R)-Casodex;R-Bicalutimide; |
| EINECS: | 692-949-8 |
| Density: | 1.52 g/cm3 |
| Melting Point: | 178-181 °C |
| Boiling Point: | 650.3 °C at 760 mmHg |
| Flash Point: | 347.1 °C |
| Appearance: | Off-white crystalline solid |
| PSA: | 115.64000 |
| LogP: | 4.03338 |
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Specification
The systematic name of this chemical is (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide. With the CAS registry number 113299-40-4, it is also named as (+-)-4'-Cyano-alpha,alpha,alpha-trifluoro-3-((p-fluorophenyl)sulfonyl)-2-methyl-m-lactotoluidide. The product's categories are chiral reagents; intermediates & fine chemicals; pharmaceuticals; sulfur & selenium compounds. It is off-white crystalline solid which is (R)-Enantiomer of Bicalutamide. Additionally, it is used as an antiandrogen and antineoplastic (hormonal).
The other characteristics of Propanamide,N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methyl-,(2R)- can be summarized as: (1)ACD/LogP: 4.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.94; (4)ACD/LogD (pH 7.4): 4.94; (5)ACD/BCF (pH 5.5): 3366.65; (6)ACD/BCF (pH 7.4): 3366.25; (7)ACD/KOC (pH 5.5): 11650.99; (8)ACD/KOC (pH 7.4): 11649.6; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.577; (13)Molar Refractivity: 93.78 cm3; (14)Molar Volume: 282.7 cm3; (15)Polarizability: 37.17×10-24 cm3; (16)Surface Tension: 58.2 dyne/cm; (17)Flash Point: 347.1 °C; (18)Enthalpy of Vaporization: 100.72 kJ/mol; (19)Boiling Point: 650.3 °C at 760 mmHg; (20)Vapour Pressure: 8.47E-18 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(Nc1cc(c(C#N)cc1)C(F)(F)F)[C@](O)(C)CS(=O)(=O)c2ccc(F)cc2
2. InChI:InChI=1/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1