(6-ethoxypyridin-3-yl)boronic acid

• ChemBase编号: 68870
• 分子式: C7H10BNO3
• 平均质量: 166.9702
• 单一同位素质量: 167.07537359
• SMILES: c1(ccc(cn1)B(O)O)OCC
• Canonical SMILES: CCOc1ccc(cn1)B(O)O
• InChI: InChI=1S/C7H10BNO3/c1-2-12-7-4-3-6(5-9-7)8(10)11/h3-5,10-11H,2H2,1H3
• InChIKey: UONCERAQKBPLML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-ethoxypyridin-3-yl)boronic acid
• IUPAC传统名: 6-ethoxypyridin-3-ylboronic acid
• 别名: 6-乙氧基吡啶-3-硼酸; 2-乙氧基-5-吡啶硼酸; 6-乙氧基吡啶-3-硼酸; 6-乙氧基-3-吡啶硼酸; 2-Ethoxy-5-pyridylboronic acid; 6-Ethoxypyridine-3-boronic acid; (6-Ethoxypyridin-3-yl)boronic acid; 3-Borono-6-ethoxypyridine; 6-Ethoxypyridine-3-boronic acid; 2-Ethoxy-5-pyridineboronic acid; 2-Ethoxy-5-pyridineboronic acid; 6-Ethoxypyridine-3-boronic acid; 6-Ethoxy-3-pyridinylboronic acid

登记号

• CAS号: 612845-44-0
• EC号: 000-000-0
• MDL号: MFCD06201032
• Beilstein号: 9388808
• PubChem SID: 162034600
• PubChem CID: 12012237

理论计算性质

• Acid pKa: 8.527591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1158268
• LogD (pH = 7.4): 1.0852383
• Log P: 1.1163
• 摩尔折射率: 39.9719 cm^3
• 极化性: 17.01675 Å^3
• 极化表面积: 62.58 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: 102-104°C; 116-122 °C

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold/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: 26-37
• 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95+%; 98%
• Empirical Formula (Hill Notation): C7H10BNO3

详细说明

Sigma Aldrich - 718815

包装
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for:
• Domino rhodium-catalyzed alkyne arylation/palladium-catalyzed N arylation1
• Identification of 2-(4-pyridyl)thienopyridinones as GSK-3β inhibitors2
• Suzuki coupling3
• Preparation of heterobiaryls by Suzuki-Miyaura cross-coupling reaction with aryl or heteroaryl halides catalyzed by a palladium precatalyst and monophosphine ligand4
• Suzuki cross-coupling reactions to yield heteroarylpyridines5