Bicalutamide sulfide

HCID 9800987CAS 90356-78-8

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Grundinformationen

Standard-SMILES: CC(O)(CSc1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: GCGWWKKSGPETMI-UHFFFAOYSA-N
Summenformel: C18H14F4N2O2S
Durchschnittliche Molmasse: 398,4 g/mol
Monoisotopische Masse: 398,07121157

Namen und Bezeichner

Bevorzugter Name: Bicalutamide sulfide
IUPAC: N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
Englischer Name: N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropionamide
Summenformel: C18H14F4N2O2S
Molmasse: 398.37

Namen und Synonyme

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-

Weitere Namen anzeigen

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)

N-(4'-Cyano-3'-trifluoro methylphenyl)-3-(4''-fluor rophenilthio)-2-hydroxy-2-methylpropionamideN-[4-Cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenylsulfanyl)-2-hydroxy-2-methylpropionamideBICALUTAMIDE IMPURITY J (EP IMPURITY)Bicalutamide impurity J(2RS)-N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfanyl]-2-hydroxy-2-methylpropanamideRefChem:119645BICALUTAMIDE SULFIDE, (+-)-PROPANAMIDE, N-(4-CYANO-3-(TRIFLUOROMETHYL)PHENYL)-3-((4-FLUOROPHENYL)THIO)-2-HYDROXY-2-METHYL-, (+-)-

Datenbank-Bezeichner

CAS: 90356-78-8
PubChem CID: 9800987
DTXSID: DTXSID301020577
ChEMBL: CHEMBL171543
UNII: 135IE10O4Y
EC Number: 618-533-8
Nikkaji: J2.054.394I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 98,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 8
Frei drehbare Bindungen: 5
Schwere Atome: 27
Formalladung: 0
Komplexität: 571

Experimentelle und physikochemische Eigenschaften

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 109 · 109-111°C
Siedepunkt: 565.6 · 565.6±50.0 °C(Predicted)
Dichte: 1.43 · 1.43±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 12.31 · 12.31±0.29(Predicted)
Farbe: 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)
InChIKey: GCGWWKKSGPETMI-UHFFFAOYSA-N
SMILES: C(NC1=CC=C(C#N)C(C(F)(F)F)=C1)(=O)C(O)(C)CSC1=CC=C(F)C=C1
LogP: 3.8 at · 3.8 at 30℃
CAS Datenbank: 90356 · 90356-78-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.