CAS 944401-55-2 4-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)pyrimidin-2-amine (HCID 52987906)

基本情報

CAS: 944401-55-2
標準SMILES: Cc1nc(N)ncc1B1OC(C)(C)C(C)(C)O1
InChIKey: SYJMHOBGFXCKRG-UHFFFAOYSA-N
分子式: C11H18BN3O2
平均分子量: 235.09 g/mol
単同位体質量: 235.14920722

名称と識別子

優先名称: 4-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)pyrimidin-2-amine
IUPAC: 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
現地名: 4-メチル-5-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)ピリミジン-2-アミン
英語名: 4-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
分子式: C11H18BN3O2
分子量: 235.09

名称と別名

944401-55-24-METHYL-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDIN-2-AMINEMFCD18072554SCHEMBL1114281AKOS0160002822-Amino-4-methylpyrimidine-5-boronic acid pinacol esterDS-5779(2-AMINO-4-METHYLPYRIMIDIN-5-YL)BORONIC ACID PINACOL ESTER2-Amino-4-methylpyrimidin-5-boronic acid pinacol ester[4-METHYL-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDIN-2-YL]AMINE4-methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyrimidin-2-ylamine4-methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl]-pyrimidin-2-ylamine

名称をさらに表示

4-メチル-5-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)ピリミジン-2-アミン1003134-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)2-Amino-4-methylpyrimidine-5-boronicacidpinacolester,96%2-AMino-4-MethylpyriMidine-5-boronic acid pinacol ester, 96%2-PyriMidinaMine, 4-Methyl-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-

A8492374-Methyl-2-aminopyrimidine-5-boronic acid pinacol esterDTXSID50680997SYJMHOBGFXCKRG-UHFFFAOYSA-NSB55508SY104523DB-010255F215231

物性

構造計算による物性

極性表面積: 70.3 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 17
形式電荷: 0
複雑度: 282

物理化学的性質

沸点: 409.7 · 409.7±47.0 °C(Predicted)
比重(密度): 1.11 · 1.11
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): 4.19 · 4.19±0.10(Predicted)
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C11H18BN3O2/c1-7-8(6-14-9(13)15-7)12-16-10(2,3)11(4,5)17-12/h6H,1-5H3,(H2,13,14,15)
InChIKey: SYJMHOBGFXCKRG-UHFFFAOYSA-N
SMILES: C1(N)=NC=C(B2OC(C)(C)C(C)(C)O2)C(C)=N1
CAS データベース: 944401 · 944401-55-2