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5-(2-Fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione 구조식 이미지

5-(2-Fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione

한글명:5-(2-Fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione

카스 번호1150560-59-0

상품명:5-(2-Fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione

CBNumberCB92737024

분자식C20H15F5N2O3

포뮬러 무게426.34

MOL 파일1150560-59-0.mol

화학적 성질

밀도	1.401±0.06 g/cm3(Predicted)
산도 계수 (pKa)	8.61±0.40(Predicted)

그림문자(GHS)

5-(2-Fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione 화학적 특성, 용도, 생산

용도
5-(2-Fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione can be used as an intermediate in organic synthesis Body and pharmaceutical intermediates are mainly used in laboratory research and development processes and chemical production processes.
Synthesis

To a reactor was charged l-(2-fluoro-6-trifluoromethyl-benzyl)-5-iodo-6-methyl- lH-pyrimidine-2,4-dione Ib (5.0 kg), 2-fluoro-3-methoxyphenylboronic acid (2.58 kg), and acetone (5.5 L). The mixture was agitated and a potassium hydroxide/water solution (2.658 kg/19.0 L) was charged. The reactor contents were degassed for 30-60 min, then the internal temperature was adjusted to 40 0C. l,l-(bis-di-t-butylphosphino)ferrocene palladium dichloride (11.4 g) was added to the reactor and the contents mixed with jacket temperature set to 45 0C until the reaction was complete (2.5 hr). The reaction mixture was cooled to 20-30 0C. Celite (1.25 kg) was charged to the reactor and stirred for more than one hour and the mixture was filtered through a Celite pad (0.51 kg). The reactor and Celite cake were washed with acetone/water/KOH (2.6 L/7.5 L/0.38 kg). The filtered solutions were passed through a line filter and added over a period of 1-1.5 hr to a mixture of THF/AcOH/Water (15.0 L/7.53 L/5.0 L) maintained at 62 0C. The reactor contents were cooled to 20 0C over 2-3 hr. The mixture was filtered and the cake washed with 60:40 water/MeOH (2 x 12.6 L) followed by methanol (2 x 16 L). The solid was dried in a vacuum oven at 65 0C for 18 hr to provide 5-(2-fluoro-3-methoxy- phenyl)-l-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-lH-pyrimidine-2,4-dione Ic (4.312 kg, 87 % molar yield) as an off-white solid. LCMS (ESI) m/z 427.1 (MH+). If necessary, the material may be solubilized, re-treated with Celite, and crystallized as above to increase purity.

5-(2-Fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-2,4(1H,3H)-pyrimidinedione 준비 용품 및 원자재

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