CAS 289042-10-0 N-(5-((diphenylphosphoryl)methyl)-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide (HCID 9937035)

基本情報

CAS: 289042-10-0
標準SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CP(=O)(c1ccccc1)c1ccccc1
InChIKey: CVRDGWDBQZPJJI-UHFFFAOYSA-N
分子式: C28H29FN3O3PS
平均分子量: 537.6 g/mol
単同位体質量: 537.16512764

名称と識別子

優先名称: N-(5-((diphenylphosphoryl)methyl)-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide
IUPAC: N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
英語名: N-[5-(Diphenylphosphinoylmethyl)-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl]-N-methylmethanesulfonamide
分子式: C28H29FN3O3PS
分子量: 537.59

名称と別名

N-(5-((Diphenylphosphoryl)methyl)-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamideN-[5-[(Diphenylphosphinyl)methyl]-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamideN-(5-((Diphenylphosphinyl)methyl)-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl)-N-methylmethanesulfonamideRefChem:827928608-289-0289042-10-0N-[5-(Diphenylphosphinoylmethyl)-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl]-N-methylmethanesulfonamideMFCD09839448Methanesulfonamide, N-[5-[(diphenylphosphinyl)methyl]-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methyl-N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamideC28H29FN3O3PSN-{5-[(diphenylphosphoroso)methyl]-4-(4-fluorophenyl)-6-(propan-2-yl)pyrimidin-2-yl}-N-methylmethanesulfonamide

名称をさらに表示

ZD-9Rosu int ZD-9-4-(4-fluorophenyl)N-(5-((Diphenylphosphoryl)-6-isopropylpyrimidin-2-yl)

物性

構造計算による物性

XLogP: 4.7
極性表面積: 88.6 Å²
水素結合供与体数: 0
水素結合受容体数: 7
回転可能結合数: 8
重原子数: 37
形式電荷: 0
複雑度: 856

物理化学的性質

融点: 185 · 185-187°C
沸点: 679.1 · 679.1±65.0 °C(Predicted)
比重(密度): 1.32 · 1.32±0.1 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: クロロホルム（微量）、DMSO（微量）
酸解離定数(Pka): -0.57 · -0.57±0.10(Predicted)
外見: 個体
色: ホワイトからオフホワイト
InChI: InChI=1S/C28H29FN3O3PS/c1-20(2)26-25(19-36(33,23-11-7-5-8-12-23)24-13-9-6-10-14-24)27(21-15-17-22(29)18-16-21)31-28(30-26)32(3)37(4,34)35/h5-18,20H,19H2,1-4H3
InChIKey: CVRDGWDBQZPJJI-UHFFFAOYSA-N
SMILES: CS(N(C1=NC(C(C)C)=C(CP(C2=CC=CC=C2)(C2=CC=CC=C2)=O)C(C2=CC=C(F)C=C2)=N1)C)(=O)=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationStatus: Active Update: 31-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25626

Hazard Classes and CategoriesSkin Sens. 1 (100%)

安全データ

注意喚起語: 警告
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 H302

化学と産業

応用分野

使用An intermediate in the production of Rosuvastatin (R700500) derivatives.

上流・下流製品情報

上流原料

5-(Bromomethyl)-4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidine クロロジフェニルホスフィン N-[4-(4-フルオロフェニル)-5-ヒドロキシメチル-6-イソプロピルピリミジン-2-イル]-N-メチルメタンスルホンアミドエトキシジフェニルホスフィン

サプライヤー100 社

艾吉析科技（上海）有限公司17717235263 · [email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

湖北海克斯生化有限公司17362916295; 17362916295 · [email protected]

杭州言鼎生物医药科技有限公司18989469219 · [email protected]

苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]

化合物ノート

読み込み中…

N-(5-((diphenylphosphoryl)methyl)-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide