MK-1439중급

3-Chloro-5-((1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinyl)oxy)benzonitrile

HCID 58460048

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1155846-86-8
표준 SMILES: N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)cc[nH]c2=O)c1
InChIKey: HWTORHRJFMRBLG-UHFFFAOYSA-N
분자식: C13H6ClF3N2O2
평균 분자량: 314.64 g/mol

이름 및 식별자

우선 이름: 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
현지명: MK-1439중급
영어명: 3-Chloro-5-((2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl)oxy)benzonitrile
분자식: C13H6ClF3N2O2
분자량: 314.65

이름 및 동의어

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

이름 더 보기

MK-1439중급3-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

데이터베이스 식별자

CAS: 1155846-86-8
PubChem CID: 58460048
UNII: 25T4FX9UFY
EC Number: 867-439-5
Nikkaji: J3.400.422F

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 62.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 21
형식 전하: 0
복잡도: 547

물리화학적 성질

녹는점: 272 °C · 272 °C
끓는 점: 409.4 · 409.4±45.0 °C(Predicted)
밀도: 1.54 · 1.54±0.1 g/cm3(Predicted)
산도 계수 (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

안전 및 규제

GHS 분류

GHS Classification · 3건

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.

유해성 정보

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

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야 · 2건

개요3-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.

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