2-(oxan-4-yloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase编号: 69214
• 分子式: C16H24BNO4
• 平均质量: 305.17706
• 单一同位素质量: 305.17983865
• SMILES: c1(ccc(cn1)B1OC(C(O1)(C)C)(C)C)OC1CCOCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1)OC1CCOCC1
• InChI: InChI=1S/C16H24BNO4/c1-15(2)16(3,4)22-17(21-15)12-5-6-14(18-11-12)20-13-7-9-19-10-8-13/h5-6,11,13H,7-10H2,1-4H3
• InChIKey: KGCJDMWHIVJQGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxan-4-yloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 2-(oxan-4-yloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 2-(tetrahydropyran-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-(Tetrahydropyran-4-yloxy)-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridine; 2-(Tetrahydro-2H-pyran-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-(Tetrahydro-2H-pyran-4-yloxy)pyridine-3-boronic acid, pinacol ester

登记号

• CAS号: 910036-98-5
• MDL号: MFCD09702390
• PubChem SID: 162034943
• PubChem CID: 24229583

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8665419
• LogD (pH = 7.4): 2.8665993
• Log P: 2.8666
• 摩尔折射率: 78.8084 cm^3
• 极化性: 32.958958 Å^3
• 极化表面积: 49.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 112-113.5°C

安全信息

• 保存注意事项: Harmful; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%