[3-(diethylsulfamoyl)-4-methoxyphenyl]boronic acid

• ChemBase编号: 92676
• 分子式: C11H18BNO5S
• 平均质量: 287.14032
• 单一同位素质量: 287.09987408
• SMILES: B(c1ccc(c(c1)S(=O)(=O)N(CC)CC)OC)(O)O
• Canonical SMILES: CCN(S(=O)(=O)c1cc(ccc1OC)B(O)O)CC
• InChI: InChI=1S/C11H18BNO5S/c1-4-13(5-2)19(16,17)11-8-9(12(14)15)6-7-10(11)18-3/h6-8,14-15H,4-5H2,1-3H3
• InChIKey: URMKPGLOFMAUIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(diethylsulfamoyl)-4-methoxyphenyl]boronic acid
• IUPAC传统名: 3-(diethylsulfamoyl)-4-methoxyphenylboronic acid
• 别名: 5-Borono-N,N-diethyl-2-methoxybenzenesulphonamide; 3-(N,N-Diethylsulphamoyl)-4-methoxybenzeneboronic acid 95%; (3-(N,N-Diethylsulfamoyl)-4-methoxyphenyl)boronic acid

登记号

• CAS号: 871333-03-8
• MDL号: MFCD08056367
• PubChem SID: 162079374
• PubChem CID: 44119825

理论计算性质

• Acid pKa: 8.650742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1979948
• LogD (pH = 7.4): 1.174705
• Log P: 1.1983
• 摩尔折射率: 68.5152 cm^3
• 极化性: 28.746716 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 110-112°C

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold/Store under Argon

产品相关信息

• 纯度: 95+%