CAS: 830346-50-4; (R)-3-(2-Amino-2-Phenylethyl)-5-(2-Fluoro-3-Methoxyphenyl)-1-(2-Fluoro-6-(Trifluoromethyl)Benzyl)-6-Methylpyrimidine-2,4(1H,3H)-Dione

英文名称(R)-3-(2-Amino-2-Phenylethyl)-5-(2-Fluoro-3-Methoxyphenyl)-1-(2-Fluoro-6-(Trifluoromethyl)Benzyl)-6-Methylpyrimidine-2,4(1H,3H)-Dione
中文名称3-[(2R)-2-氨基-2-苯基乙基]-5-(2-氟-3-甲氧基苯基)-1-[[2-氟-6-(三氟甲基)苯基]甲基]-6-甲基-2,4(1H,3H)-嘧啶二酮
IUPAC名称(R)-3-(2-amino-2-phenylethyl)-5-(2-fluoro-3-methoxyphenyl)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-6-methylpyrimidine-2,4(1H,3H)-dione
其它别名3-[(2R)-2-Amino-2-Phenylethyl]-5-(2-Fluoro-3-Methoxyphenyl)-1-[[2-Fluoro-6-(Trifluoromethyl)Phenyl]Methyl]-6-Methyl-2,4(1H,3H)-Pyrimidinedione; Elagolix Intermediate 7; 2,4(1H,3H)-Pyrimidinedione, 3-[(2R)-2-Amino-2-Phenylethyl]-5-(2-Fluoro-3-Methoxyphenyl)-1-[[2-Fluoro-6-(Trifluoromethyl)Phenyl]Methyl]-6-Methyl-; Desbutyrate Elagolix; 3-[(2R)-2-Amino-2-Phenylethyl]-5-(2-Fluoro-3-Methoxyphenyl)-1-[[2-Fluoro-6-(Trifluoromethyl)Phenyl]Methyl]-6-Methyl-2,4(1H,3H)-Pyrimidinedione Phosphate Salt; 3-[(2R)-Amino-2-Phenylethyl]-5-(2-Fluoro-3-Methoxyphenyl)-1-[2-Fluoro-6-(Trifluoromethyl)Benzyl]-6-Methyl-2,4(1H,3H)-Pyrimidinedione Trifluoroacetate; (R)-3-(2-Amino-2-Phenylethyl)-5-(2-Fluoro-3-Methoxyphenyl)-1-(2-Fluoro-6-(Trifluoromethyl)Benzyl)-6-Methylpyrimidine-2,4(1H,3H)-Dione
CAS编号830346-50-4
MFCD编号:MFCD31811619
FDA UNII编号:296CMR9U5E
分子式:C28H24F5N3O3
分子量:545.51
产品CID: 1819896
产品分类Pharmaceutical Intermediates → Antineoplastics → Elagolix related

相似结构搜索
InChIKey: AEOBYHAZFRJFPZ-QFIPXVFZSA-N
AEOBYHAZFRJFPZ-QFIPXVFZSA-N…
计算化学: 氢键受体数9.0氢键供体数1.0可旋转键数7.0

物理性质

沸点625.7±65.0 °C(预测)
密度1.357±0.06 g/cm3(预测)
pKa:8.49±0.10(预测)
PSA:79.25
LogP:5.7396
溶解性Dichloromethane; Ethyl Acetate; Methanol
储存条件-20°C 冷藏

MSDS等安全信息

警示词Warning
危险描述H302-H315-H319-H335-
防范说明P261-P280-P301+P312-P302+P352-P305+P351+P338-

合成工艺路线路线简述

合成目标产物 3-[(2R)-2-Amino-2-Phenylethyl]-5-(2-Fluoro-3-Methoxyphenyl)-1-[[2-Fluoro-6-(Trifluoromethyl)Phenyl]Methyl]-6-Methyl-2,4(1H,3H)-Pyrimidinedione 主要起始原料 Carbamic Acid, N-[(1R)-2-[5-(2-Fluoro-3-Methoxyphenyl)-3-[[2-Fluoro-6-(Trifluoromethyl)Phenyl]Methyl]-3,6-Dihydro-4-Methyl-2,6-Dioxo-1(2H)-Pyrimidinyl]-1-Phenylethyl]-, 1,1-Dimethylethyl Ester
(文献来源)合成步骤主要原料 Carbamic Acid, N-[(1R)-2-[5-(2-Fluoro-3-Methoxyphenyl)-3-[[2-Fluoro-6-(Trifluoromethyl)Phenyl]Methyl]-3,6-Dihydro-4-Methyl-2,6-Dioxo-1(2H)-Pyrimidinyl]-1-Phenylethyl]-, 1,1-Dimethylethyl Ester

海关参考信息

2902600000-乙苯
2905110000-甲醇
2903399090-其他无环烃卤化衍生物
2908199090-其他酚的卤化衍生物
💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
详情请参考：📖 海关编码查询和海关进出口税则

专利信息

专利号:US-11858901-B2
优先权日:2019-10-30
标题:3-((R)-2-(amino-2-phenylethyl)-1-(2-fluoro-6 trifluoromethyl benzyl)-5-iodo-6-methyl-1H-pyrimidine-2,4-dione or a salt thereof, process for its preparation, and its use in the synthesis of elagolix
发明人：BALLETTE ROBERTO; JIMÃ‰NEZ ALONSO OSCAR; GARCÃ?A GARCÃ?A ELENA; DOBARRO RODRÃ?GUEZ ALICIA
权利人:MOEHS IBERICA SL
摘要:A new intermediate is useful in the synthesis of elagolix. A process for obtaining the intermediate includes reacting a precursor with iodine monochloride in the presence of an organic solvent. A process for preparing elagolix makes use of the intermediate. The intermediate can be 3-((R)-2-(amino-2-phenylethyl)-1-(2-fluoro-6-trifluoromethylbenzyl)-5-iodo-6-methyl-1H-pyrimidine-2,4-dione or a salt thereof, such as a hydrochloride.

专利号:ES-2802815-A1
优先权日:2019-07-12
标题:SALT 3- [2 (R) -AMINO-2-PHENYLETHYL] -5- (2-FLUORO-3-METOXIFENIL) -1- [2-FLUORO-6- (TRIFLUOROMETIL) BENZYL] -6-METHYL-1H -PYRIMIDIN-2,4 (1H, 3H) -DIONA (I) IN SOLID FORM, PROCEDURE FOR ITS PREPARATION AND USE OF THE SAME IN THE SYNTHESIS OF ELAGOLIX

专利号:US-2022411382-A1
优先权日:2019-10-30
标题 :3-((r)-2-(amino-2-phenylethyl)-1-(2-fluoro-6 trifluoromethyl benzyl)-5-iodo-6-methyl-1h-pyrimidine-2,4-dione or a salt thereof, process for its preparation, and its use in the synthesis of elagolix

专利号:WO-2021009034-A1
优先权日:2019-07-12
标题 :3-[2(r)-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methyl-1h-pyrimidine-2,4(1h,3h)-dione hydrochloride salt (i) in solid form, process for preparing same, and use thereof in the synthesis of elagolix

专利号:ES-2822398-A1
优先权日:2019-10-30
标题 :3 - ((R) -2- (Amino-2-phenylethyl) -1- (2-fluoro-6-trifluoromethylbenzyl) -5-iodo-6-methyl-1H-pyrimidine-2,4-dione or a salt of the same, procedure for its preparation and its use in the synthesis of elagolix

专利号:ES-2822398-B2
优先权日:2019-10-30
标题:3-((R)-2-(Amino-2-phenylethyl)-1-(2-fluoro-6-trifluoromethylbenzyl)-5-iodo-6-methyl-1H-pyrimidin-2,4-dione or a salt of the same, procedure for its preparation and its use in the synthesis of elagolix