(6-fluoro-4-methylpyridin-3-yl)boronic acid

• ChemBase编号: 64497
• 分子式: C6H7BFNO2
• 平均质量: 154.9346832
• 单一同位素质量: 155.05538709
• SMILES: c1(B(O)O)c(cc(nc1)F)C
• Canonical SMILES: OB(c1cnc(cc1C)F)O
• InChI: InChI=1S/C6H7BFNO2/c1-4-2-6(8)9-3-5(4)7(10)11/h2-3,10-11H,1H3
• InChIKey: BAVHOAIWOSIBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-fluoro-4-methylpyridin-3-yl)boronic acid
• IUPAC传统名: 6-fluoro-4-methylpyridin-3-ylboronic acid
• 别名: 2-Fluoro-4-methyl-5-pyridineboronic acid; 2-Fluoro-4-methylpyridine-5-boronic acid; 3-Borono-6-fluoro-4-methylpyridine; 6-Fluoro-4-methylpyridine-3-boronic acid

登记号

• CAS号: 1072944-18-3
• MDL号: MFCD08741406
• PubChem SID: 162030236
• PubChem CID: 44118243

理论计算性质

• Acid pKa: 8.510909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3913789
• LogD (pH = 7.4): 1.3595663
• Log P: 1.3918
• 摩尔折射率: 34.7189 cm^3
• 极化性: 14.140936 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

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%; 98%