2-(pyrrolidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase编号: 77973
• 分子式: C15H23BN2O2
• 平均质量: 274.16632
• 单一同位素质量: 274.18525839
• SMILES: n1cc(ccc1N1CCCC1)B1OC(C)(C)C(O1)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C15H23BN2O2/c1-14(2)15(3,4)20-16(19-14)12-7-8-13(17-11-12)18-9-5-6-10-18/h7-8,11H,5-6,9-10H2,1-4H3
• InChIKey: HGBBKKWVSQBIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 2-(pyrrolidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 6-(1-吡咯烷并)吡啶-3-硼酸频哪醇酯; 2-(1-pyrrolidinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-(1-Pyrrolidino)pyridine-3-boronic acid pinacol ester; 6-(1-Pyrrolidinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-(1-Pyrrolidinyl)pyridine-3-boronic acid pinacol ester; 2-(Pyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-(Pyrrolidin-1-yl)pyridine-3-boronic acid, pinacol ester

登记号

• CAS号: 933986-97-1
• MDL号: MFCD06798273
• PubChem SID: 162042812
• PubChem CID: 43811062

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6856892
• LogD (pH = 7.4): 3.8740566
• Log P: 3.8771
• 摩尔折射率: 75.8393 cm^3
• 极化性: 30.877768 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 118-121°C; 118-121°C

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 97%; 98%