CAS 496786-98-2 Tert-butyl 4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate (HCID 16217947)

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基本情報

CAS: 496786-98-2
標準SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIKey: JWUBVPJWWYYRLJ-UHFFFAOYSA-N
分子式: C20H32BN3O4
平均分子量: 389.3 g/mol
単同位体質量: 389.2485869

概要

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名称と識別子

優先名称: Tert-butyl 4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate
IUPAC: tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
現地名: 6-(4-BOC-ピペラジン-1-イル)ピリジン-3-ボロン酸ピナコールエステル
英語名: 4-[5-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRIDIN-2-YL]-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
分子式: C20H32BN3O4
分子量: 389.3

名称と別名

496786-98-2tert-butyl 4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate4-[5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-piperazine-1-carboxylic acid tert-butyl ester1-Boc-4-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazineTert-Butyl 4-[5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridin-2-Yl]Piperazine-1-CarboxylateMFCD040398756-(4-Boc-1-piperazinyl)pyridine-3-boronic acid pinacol estertert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate2-(4-TERT-BUTOXYCARBONYLPIPERAZIN-1-YL)PYRIDINE-5-BORONIC ACID, PINACOL ESTER2-(4-Boc-Piperazino)pyridine-5-boronic acid pinacol ester2-(4-BOC-PIPERAZIN-1-YL)PYRIDINE-5-BORONIC ACID PINACOL ESTERJWUBVPJWWYYRLJ-UHFFFAOYSA-N

名称をさらに表示

6-(4-BOC-ピペラジン-1-イル)ピリジン-3-ボロン酸ピナコールエステルtert-butyl 4-[5-(44-(5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOR

物性

構造計算による物性

極性表面積: 64.1 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 4
重原子数: 28
形式電荷: 0
複雑度: 554

物理化学的性質

融点: 165 · 165-169 °C
沸点: 515.9 · 515.9±50.0 °C(Predicted)
比重(密度): 1.14 · 1.14±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 8.41 · 8.41±0.31(Predicted)
InChI: InChI=1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-9-8-15(14-22-16)21-27-19(4,5)20(6,7)28-21/h8-9,14H,10-13H2,1-7H3
InChIKey: JWUBVPJWWYYRLJ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN(C2=NC=C(B3OC(C)(C)C(C)(C)O3)C=C2)CC1
CAS データベース: 496786 · 496786-98-2(CAS DataBase Reference)