[3-(diethylcarbamoyl)-5-fluorophenyl]boronic acid

• ChemBase编号: 810438
• 分子式: C11H15BFNO3
• 平均质量: 239.0511032
• 单一同位素质量: 239.11290197
• SMILES: B(O)(O)c1cc(cc(c1)C(=O)N(CC)CC)F
• Canonical SMILES: CCN(C(=O)c1cc(F)cc(c1)B(O)O)CC
• InChI: InChI=1S/C11H15BFNO3/c1-3-14(4-2)11(15)8-5-9(12(16)17)7-10(13)6-8/h5-7,16-17H,3-4H2,1-2H3
• InChIKey: PWFQDNPXVAYCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(diethylcarbamoyl)-5-fluorophenyl]boronic acid
• IUPAC传统名: 3-(diethylcarbamoyl)-5-fluorophenylboronic acid
• 别名: 3-FLUORO-5-(DIETHYLCARBAMOYL)PHENYLBORONIC ACID

登记号

• CAS号: 871332-64-8

理论计算性质

• Acid pKa: 8.443621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6079084
• LogD (pH = 7.4): 1.5709913
• Log P: 1.6084
• 摩尔折射率: 59.1889 cm^3
• 极化性: 23.445747 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%