[6-(oxolan-3-yloxy)pyridin-2-yl]boronic acid

• ChemBase编号: 804105
• 分子式: C9H12BNO4
• 平均质量: 209.00688
• 单一同位素质量: 209.08593827
• SMILES: B(O)(O)c1nc(ccc1)OC1COCC1
• Canonical SMILES: OB(c1cccc(n1)OC1COCC1)O
• InChI: InChI=1S/C9H12BNO4/c12-10(13)8-2-1-3-9(11-8)15-7-4-5-14-6-7/h1-3,7,12-13H,4-6H2
• InChIKey: KCCKFGVESBBHEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-(oxolan-3-yloxy)pyridin-2-yl]boronic acid
• IUPAC传统名: 6-(oxolan-3-yloxy)pyridin-2-ylboronic acid
• 别名: 6-(TETRAHYDRO-FURAN-3-YLOXY)PYRIDINE-2-BORONIC ACID

理论计算性质

• Acid pKa: 7.934182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2509123
• LogD (pH = 7.4): 1.1416132
• Log P: 1.2525
• 摩尔折射率: 49.1469 cm^3
• 极化性: 20.696756 Å^3
• 极化表面积: 71.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%