1-[[2-Fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione

HCID 22037866

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 830346-47-9
Standard-SMILES: Cc1cc(=O)[nH]c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: IJRKKZXPXBTHER-UHFFFAOYSA-N
Summenformel: C13H10F4N2O2
Durchschnittliche Molmasse: 302,22 g/mol
Monoisotopische Masse: 302,06784044

Namen und Bezeichner

Bevorzugter Name: 1-[[2-Fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
IUPAC: 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
Englischer Name: 1-(2-Fluoro-6-(trifluoromethyl)benzyl)-6-methylpyrimidine-2,4(1H,3H)-dione
Summenformel: C13H10F4N2O2
Molmasse: 302.22

Namen und Synonyme

1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione1-((2-Fluoro-6-(trifluoromethyl)phenyl)methyl)-6-methyl-2,4(1H,3H)-pyrimidinedione1-[[2-Fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione1-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-6-methylpyrimidine-2,4-dioneRefChem:418317846-077-1830346-47-91-(2-Fluoro-6-(trifluoromethyl)benzyl)-6-methylpyrimidine-2,4(1H,3H)-dioneMFCD12546645T74U83WSC91-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,4(1H,3H)-dioneUNII-T74U83WSC9

Weitere Namen anzeigen

1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methyl-2,4(1H,3H)-pyrimidinedioneelagolix intermediateelagolix intermediate 4Elagolix Sodium Intermediate4-fluoro-.alpha.-(1-methylethyl)-, (.alpha.S)-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimi1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimid1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methylpyrimidine-2,...

1-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-1H-pyrimidine-2,4-dione1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-pyrimidine-2,4-dioneElagolix Impurity 272,4(1H,3H)-Pyrimidinedione, 1-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-6-methyl-2,4(1H,3H)-Pyrimidinedione, 1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-SCHEMBL1641839SCHEMBL29807981

Datenbank-Bezeichner

CAS: 830346-47-9
PubChem CID: 22037866
DTXSID: DTXSID90621905
UNII: T74U83WSC9
EC Number: 846-077-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 49,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 2
Schwere Atome: 21
Formalladung: 0
Komplexität: 475

Physikochemische Eigenschaften

Dichte: 1.413 · 1.413±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 9.49 · 9.49±0.40(Predicted)
InChI: InChI=1S/C13H10F4N2O2/c1-7-5-11(20)18-12(21)19(7)6-8-9(13(15,16)17)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,18,20,21)
InChIKey: IJRKKZXPXBTHER-UHFFFAOYSA-N
SMILES: C1(=O)N(CC2=C(C(F)(F)F)C=CC=C2F)C(C)=CC(=O)N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1-(2-Fluoro-6-(trifluoromethyl)benzyl)-6-methylpyrimidine-2,4(1H,3H)-dione is a pharmaceutical intermediate ingredient used in the preparation of Elagolix sodium, which is FDA-approved for the treatment of pain associated with moderate to severe pain associated with endometriosis.