CAS 1155846-86-8 3-Chloro-5-((1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl)oxy)benzonitrile (HCID 58460048)

基本情報

CAS: 1155846-86-8
標準SMILES: N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)cc[nH]c2=O)c1
InChIKey: HWTORHRJFMRBLG-UHFFFAOYSA-N
分子式: C13H6ClF3N2O2
平均分子量: 314.64 g/mol

名称と識別子

優先名称: 3-Chloro-5-((1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl)oxy)benzonitrile
IUPAC: 3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile
英語名: 3-Chloro-5-((2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl)oxy)benzonitrile
分子式: C13H6ClF3N2O2
分子量: 314.65

名称と別名

3-chloro-5-((2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl)oxy)benzonitrileDoravirine metabolite M113-chloro-5-{[2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile25T4FX9UFY3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrileBenzonitrile, 3-chloro-5-[[1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]-3-Chloro-5-((2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl)oxy)benzonitrile3-Chloro-5-((1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl)oxy)benzonitrileBenzonitrile, 3-chloro-5-((1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl)oxy)-3-Chloro-5-[[1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrileRefChem:198264867-439-5

名称をさらに表示

3-chloro-5-(2-oxo-6-(trifluoromethyl)-1,2-dihydropyridin-3-yloxy)benzonitrile3-Chloro-5-{[2-oxo-4-(trifluoromethyl)-1,2-dihydro-3-pyridinyl]oxy}benzonitrile

1155846-86-8MFCD301859273-chloro-5-(2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yloxy)benzonitrileMK -1439 intermediateUNII-25T4FX9UFYC13H6ClF3N2O2Doravirine pyridone intermediateSCHEMBL2512033

物性

構造計算による物性

XLogP: 2.7
極性表面積: 62.1 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: 547

物理化学的性質

融点: 272 °C · 272 °C
沸点: 409.4 · 409.4±45.0 °C(Predicted)
比重(密度): 1.54 · 1.54±0.1 g/cm3(Predicted)
酸解離定数(Pka): 10.03 · 10.03±0.10(Predicted)
InChI: InChI=1S/C13H6ClF3N2O2/c14-8-3-7(6-18)4-9(5-8)21-11-10(13(15,16)17)1-2-19-12(11)20/h1-5H,(H,19,20)
InChIKey: HWTORHRJFMRBLG-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(OC2=C(C(F)(F)F)C=CNC2=O)=CC(Cl)=C1

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (4 of 4) of all reports.

Not Classified

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationREACH registered substance: 3-Chloro-5-{[2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile (EC: 867-439-5)

Hazard Classes and CategoriesNot Classified

安全データ

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 · 2 件

説明3-Chloro-5-((2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl)oxy)benzonitrile is a pharmaceutical intermediate compound, which can be used in the preparation of Doravirine. Doravirine is a non-nucleoside reverse transcriptase inhibitor that needs to be used in combination with other anti-HIV drugs for the treatment of patients who have not previously received HIV-1 antiretroviral therapy.

使用MK -1439 intermediate belongs to heterocyclic derivatives and can be used as pharmaceutical intermediates.