(4-{[(tert-butoxy)carbonyl]amino}-2-fluorophenyl)boronic acid

• ChemBase编号: 801416
• 分子式: C11H15BFNO4
• 平均质量: 255.0505032
• 单一同位素质量: 255.10781659
• SMILES: B(O)(O)c1c(cc(cc1)NC(=O)OC(C)(C)C)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)F)B(O)O
• InChI: InChI=1S/C11H15BFNO4/c1-11(2,3)18-10(15)14-7-4-5-8(12(16)17)9(13)6-7/h4-6,16-17H,1-3H3,(H,14,15)
• InChIKey: DAISURXDKVZMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[(tert-butoxy)carbonyl]amino}-2-fluorophenyl)boronic acid
• IUPAC传统名: 4-[(tert-butoxycarbonyl)amino]-2-fluorophenylboronic acid
• 别名: 2-FLUORO-4-(TERT-BUTOXYCARBONYLAMINO)PHENYLBORONIC ACID

理论计算性质

• Acid pKa: 8.188072
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.563015
• LogD (pH = 7.4): 2.4986682
• Log P: 2.5639
• 摩尔折射率: 61.1121 cm^3
• 极化性: 24.382475 Å^3
• 极化表面积: 78.79 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%