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

• ChemBase编号: 32817
• 分子式: C11H16BNO2
• 平均质量: 205.06124
• 单一同位素质量: 205.12740916
• SMILES: c1c(cccn1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccnc1
• InChI: InChI=1S/C11H16BNO2/c1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9/h5-8H,1-4H3
• InChIKey: XEMDFESAXKSEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 吡啶-3-硼酸频哪醇酯; 3-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)吡啶; 3-吡啶基硼酸频哪醇酯; 3-吡啶硼酸频哪醇酯; 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; Pyridine-3-boronic acid, pinacol ester; 2-(3-Pyridyl)-4,4,5,5-tetramethyl-1,3-dioxaborolane; 4,4,5,5-Tetramethyl-2-(3-pyridinyl)-1,3,2-dioxaborolane; 4,4,5,5-Tetramethyl-2-(3-pyridyl)-1,3,2-dioxaborolane; 4,4,5,5-Tetramethyl-2-(pyridin-3-yl)-1,3,2-dioxaborolane; 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; Pyridine-3-boronic acid pinacol ester; 3-Pyridineboronic acid pinacol ester; 3-Pyridylboronic acid pinacol ester; 3-Pyridineboronic acid pinacol ester

登记号

• CAS号: 329214-79-1
• MDL号: MFCD03084758
• PubChem SID: 160996124; 24880868
• PubChem CID: 2734656

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5797718
• LogD (pH = 7.4): 2.588389
• Log P: 2.5885
• 摩尔折射率: 53.5562 cm^3
• 极化性: 23.101847 Å^3
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 102-104°C; 102-104.4 °C(lit.); 77-80°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Moisture Sensitive/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37-60
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C11H16BNO2

详细说明

Sigma Aldrich - 576565

包装
1, 5 g in glass bottle

Toronto Research Chemicals - P991370

3-Pyridineboronic Acid Pinacol Ester is an organoborane compound used in the preparation of of polyazatriaryl ligands by sequential borylation/Suzuki-Miyaura coupling. 3-Pyridineboronic Acid Pinacol Ester is used in the preparation of pyrrolo[2,3-b]pyridi

参考文献

• Avitia, B. et al.: Tetrahed. Lett., 52, 1631 (2011)
• Nishiguchi, G.A. et al.: Bioorg. Med. Chem. Lett., 21, 6366 (2011)