(2-fluoropyridin-3-yl)boronic acid

• ChemBase编号: 24961
• 分子式: C5H5BFNO2
• 平均质量: 140.9081032
• 单一同位素质量: 141.03973703
• SMILES: c1(B(O)O)c(nccc1)F
• Canonical SMILES: OB(c1cccnc1F)O
• InChI: InChI=1S/C5H5BFNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3,9-10H
• InChIKey: YUHZIUAREWNXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-fluoropyridin-3-yl)boronic acid
• IUPAC传统名: 2-fluoropyridin-3-ylboronic acid
• 别名: 2-氟吡啶-3-硼酸; 2-氟-3-吡啶硼酸; 2-氟吡啶-3-硼酸; (2-Fluoropyridin-3-yl)boronic acid; 2-Fluoro-3-pyridineboronic acid; 3-Borono-2-fluoropyridine; 2-Fluoropyridine-3-boronic acid; 2-Fluoro-3-pyridylboronic acid; 2-Fluoropyridine-3-boronic acid; 2-Fluoropyridin-3-ylboronic acid; (2-fluoropyridin-3-yl)boronic acid

登记号

• CAS号: 174669-73-9
• EC号: 000-000-0
• MDL号: MFCD03411557
• Beilstein号: 9119935
• PubChem SID: 160988268
• PubChem CID: 2783270

理论计算性质

• Acid pKa: 7.8409777
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.92263454
• LogD (pH = 7.4): 0.7908389
• Log P: 0.9246
• 摩尔折射率: 29.6777 cm^3
• 极化性: 12.39907 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

• 熔点: 172°C; 172°C; 274 - 283°C; 274-283 °C
• 疏水性(logP): 0.325

安全信息

• 保存注意事项: IRRITANT; Irritant
• 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; 26-37
• 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: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5BFNO2

详细说明

Sigma Aldrich - 696579

Other Notes
可能含不定量的酸酐
包装
1, 5 g in glass bottle
Application
Reactant involved in:
• Heterocyclization eith α-oxocarboxylic acids1
• Suzuki-Miyaura coupling reactions2,3,4Additionally used as a precursor to biologically active molecules including:
• Heteroaryl benzylureas with glycogen synthase kinase 3 inhibitory activity5
• Carboxyindoles with HCV NS5B polymerase inhibitory activity6
• Pyrazolyl- and thienyl-aminohydantoins with BACE1 inhibitory activity7