Basic information
- CAS
90356-78-8- Standard SMILES
CC(O)(CSc1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1- InChIKey
GCGWWKKSGPETMI-UHFFFAOYSA-N- Molecular formula
- C18H14F4N2O2S
- Average molar mass
- 398.4 g/mol
- Monoisotopic mass
- 398.07121157
Names & identifiers
- Preferred name
- Bicalutamide sulfide
- IUPAC
- N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
- English name
- N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropionamide
- Molecular formula
- C18H14F4N2O2S
- Molecular weight
- 398.37
Names & synonyms
Bicalutamide SulfideN-(4-Cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)thio)-2-hydroxy-2-methylpropanamideN-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropanamideBicalutamide impurity J [EP]UNII-135IE10O4Y135IE10O4YBICALUTAMIDE IMPURITY J [EP IMPURITY]EC 618-533-8N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-(4-fluorophenylsulfanyl)-2-hydroxy-2-methylpropionamidePropanamide, N-(4-cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)thio)-2-hydroxy-2-methyl-(2RS)-N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)sulfanyl)-2-hydroxy-2-methylpropanamidePropanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methyl-
Show more names
Bicalutamide-EP-Imp-JBicalutamide IntermediateBicalutamide EP Impurity JINTERMEDIATE OF BICALUTAMIDEN-[4-Cyano-3-(trifluoromethyl)Bicalutamide Impurity 8(EP Impurity J)Bicalutamide intermediate (thio ether)BICALUTAMIDE-SULFIDE (BICALUTAMIDE ASH)
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 98.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 571
Experimental & physicochemical properties
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 109 · 109-111°C
- Boiling point
- 565.6 · 565.6±50.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 12.31 · 12.31±0.29(Predicted)
- color
- White
- PH
- 6.45 at · 6.45 at 24℃ and 10g/L
- Major Application
- pharmaceutical small molecule
- InChI
- InChI=1S/C18H14F4N2O2S/c1-17(26,10-27-14-6-3-12(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)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 14.3% (2 of 14) of reports.
Danger
H351 (71.4%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P273, P280, P318, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 14 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 12-10-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/1499
Hazard Classes and CategoriesCarc. 2 (71.4%)
Safety data
- hs_code
- 29242990
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- safety_code
- 24/25
- Hazard statements
- H317-H411
- REACH Registrations
- Active
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Applications
UsesBicalutamide intermediate.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
南京云志欣合生物科技有限公司18115209001 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽沐生物科技股份有限公司
Related reactions
10 records
Compound notes
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