(pyridin-4-yl)boronic acid

• ChemBase编号: 7438
• 分子式: C5H6BNO2
• 平均质量: 122.91764
• 单一同位素质量: 123.04915884
• SMILES: c1cc(ccn1)B(O)O
• Canonical SMILES: OB(c1ccncc1)O
• InChI: InChI=1S/C5H6BNO2/c8-6(9)5-1-3-7-4-2-5/h1-4,8-9H
• InChIKey: QLULGIRFKAWHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (pyridin-4-yl)boronic acid
• IUPAC传统名: pyridin-4-ylboronic acid
• 别名: 4-吡啶硼酸; 吡啶-4-硼酸; 吡啶-4-硼酸水合物; Pyridin-3-yl-boronic Acid; (3-Pyridinyl)boronic Acid; 3-Pyridylboronic Acid; Dihydroxy(3-pyridyl)borane; 3-Pyridineboronic Acid; B-4-Pyridinylboronic Acid; 4-Pyridinylboronic Acid; 4-Pyridineboronic Acid; B-3-Pyridinylboronic Acid; pyridin-4-ylboronic acid; 4-Pyridylboronic acid; 4-Pyridineboronic acid; 4-Pyridinylboronic acid; 4-Boronopyridine; Pyridine-4-boronic acid; Pyridine-4-boronic acid hydrate

登记号

• CAS号: 1692-25-7; 1692-15-5
• EC号: 000-000-0
• MDL号: MFCD01074545; MFCD08061353
• Beilstein号: 471944
• PubChem SID: 24882629; 160970745
• PubChem CID: 2734379

理论计算性质

• Acid pKa: 8.55551
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3270008
• LogD (pH = 7.4): 0.2987032
• Log P: 0.3279
• 摩尔折射率: 28.4466 cm^3
• 极化性: 12.641157 Å^3
• 极化表面积: 53.35 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

• 外观: Light Yellow Powder
• 熔点: >300 °C(lit.); >300°C; >300°C

安全信息

• 保存注意事项: IRRITANT, KEEP COLD; Irritant/Air Sensitive/Moisture Sensitive/Store under Argon/Store at -20°C
• 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: 26-37
• TSCA收录: false; 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
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: 90%; 95%; 95+%; 97%; 98%; ca 10-15% water
• Empirical Formula (Hill Notation): C5H6BNO2

详细说明

Sigma Aldrich - 634492

Other Notes
含不定量的酸酐
包装
1, 5, 25 g in glass bottle
Application
Reagent used for
• Palladium-catalyzed Suzuki-Miyaura coupling reactions1
• Ligand-free palladium-catalyzed Suzuki coupling reaction under microwave irradation2 Reagent used in Preparation of
• HIV-1 protease inhibitors3
• Potential cancer threapeutics, such as PDK1 and protein kinase CK2 inhibitors4,5

Toronto Research Chemicals - P991355

Boronic acid derivatives and their binding affinities with diols.

Toronto Research Chemicals - P991350

Boronic acid derivatives and their binding affinities with diols.

参考文献

• Yang, W., et al.: Bioorg. Med. Chem. Lett., 12, 2175 (2002)
• Yang, W., et al.: Med. Res. Rev., 23, 346 (2002)
• Yang, W., et al.: Bioorg. Med. Chem. Lett., 12, 2175 (2002)
• Yang, W., et al.: Med. Res. Rev., 23, 346 (2002)