CAS 832720-84-0 Ethyl 4-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl)-1-phenylethyl)amino)butanoate (HCID 67105103)

基本情報

CAS: 832720-84-0
標準SMILES: CCOC(=O)CCCN[C@@H](Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: KSJCDYANYVOJPK-MHZLTWQESA-N
分子式: C34H34F5N3O5
平均分子量: 659.6 g/mol

名称と識別子

優先名称: Ethyl 4-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl)-1-phenylethyl)amino)butanoate
IUPAC: ethyl 4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate
英語名: 4-[[(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]amino]-, ethyl ester
分子式: C34H34F5N3O5
分子量: 659.64

名称と別名

832720-84-0Ethyl 4-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl)-1-phenylethyl)amino)butanoateEthyl 4-({(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[2-fluoro-6-(trifluoromethyl)benzyl]-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl]-1-phenylethyl}amino)butanoateRefChem:595148846-078-7J4ABR9XH3PEthyl (R)-4-[[2-[5-(2-Fluoro-3-methoxyphenyl)-3-[2-fluoro-6-(trifluoromethyl)benzyl]-4-methyl-2,6-dioxo-2,3-dihydropyrimidin-1(6H)-yl]-1-phenylethyl]amino]butanoate(R)-ethyl 4-(2-(3-(2-fluoro-6-(trifluoromethyl)benzyl)-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxo-2,3-dihydropyrimidin-1(6H)-yl)-1-phenylethylamino)butanoateEthyl (R)-4-((2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)amino)butanoate4-((R)-2-[5-(2-fluoro-3-methoxy-phenyl)-3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenyl-ethylamino)-butyric acid ethyl ester

物性

構造計算による物性

XLogP: 5.6
極性表面積: 88.2 Å²
水素結合供与体数: 1
水素結合受容体数: 11
回転可能結合数: 14
重原子数: 47
形式電荷: 0
複雑度: 1,110

物理化学的性質

沸点: 705.2 · 705.2±70.0 °C(Predicted)
比重(密度): 1.294 · 1.294±0.06 g/cm3(Predicted)
酸解離定数(Pka): 8.14 · 8.14±0.29(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesRepr. 2 (100%)

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 H361

化学と産業

上流・下流製品情報

下流製品

エラゴリクス

サプライヤー53 社

湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]

Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]

南通菡芳生物科技有限公司[email protected] 18017580634 · [email protected]

四川擎新生物医药科技有限公司18908011947 · [email protected]

上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]

化合物ノート

読み込み中…

Ethyl 4-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl)-1-phenylethyl)amino)butanoate