벤젠아세트산,4-플루오로-.알파.-(1-메틸에틸)-,(.알파.S)-

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

HCID 22037866

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 830346-47-9
표준 SMILES: Cc1cc(=O)[nH]c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: IJRKKZXPXBTHER-UHFFFAOYSA-N
분자식: C13H10F4N2O2
평균 분자량: 302.22 g/mol
단동위원소 질량: 302.06784044

이름 및 식별자

우선 이름: 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
현지명: 벤젠아세트산,4-플루오로-.알파.-(1-메틸에틸)-,(.알파.S)-
영어명: 1-(2-Fluoro-6-(trifluoromethyl)benzyl)-6-methylpyrimidine-2,4(1H,3H)-dione
분자식: C13H10F4N2O2
분자량: 302.22

이름 및 동의어

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

이름 더 보기

벤젠아세트산,4-플루오로-.알파.-(1-메틸에틸)-,(.알파.S)-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 49.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 21
형식 전하: 0
복잡도: 475

물리화학적 성질

밀도: 1.413 · 1.413±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

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 · 1건

용도1-(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.