CAS 830346-47-9 1-[[2-Fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione (HCID 22037866)

基本情報

CAS: 830346-47-9
標準SMILES: Cc1cc(=O)[nH]c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: IJRKKZXPXBTHER-UHFFFAOYSA-N
分子式: C13H10F4N2O2
平均分子量: 302.22 g/mol
単同位体質量: 302.06784044

名称と識別子

優先名称: 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
英語名: 1-(2-Fluoro-6-(trifluoromethyl)benzyl)-6-methylpyrimidine-2,4(1H,3H)-dione
分子式: C13H10F4N2O2
分子量: 302.22

名称と別名

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

名称をさらに表示

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,...

物性

構造計算による物性

XLogP: 2.1
極性表面積: 49.4 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 2
重原子数: 21
形式電荷: 0
複雑度: 475

物理化学的性質

比重(密度): 1.413 · 1.413±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(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

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野 · 1 件

使用1-(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.