[4-(diethylcarbamoyl)-2-methoxyphenyl]boronic acid

• ChemBase编号: 87946
• 分子式: C12H18BNO4
• 平均质量: 251.08662
• 单一同位素质量: 251.13288846
• SMILES: B(c1c(cc(cc1)C(=O)N(CC)CC)OC)(O)O
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)OC)B(O)O)CC
• InChI: InChI=1S/C12H18BNO4/c1-4-14(5-2)12(15)9-6-7-10(13(16)17)11(8-9)18-3/h6-8,16-17H,4-5H2,1-3H3
• InChIKey: VKKSSTUUJZQAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(diethylcarbamoyl)-2-methoxyphenyl]boronic acid
• IUPAC传统名: 4-(diethylcarbamoyl)-2-methoxyphenylboronic acid
• 别名: N,N-Diethyl 4-borono-3-methoxybenzamide; 4-(Diethylcarbamoyl)-2-methoxybenzeneboronic acid 96%; (4-(Diethylcarbamoyl)-2-methoxyphenyl)boronic acid

登记号

• CAS号: 913835-34-4
• MDL号: MFCD09027199
• PubChem SID: 162074986
• PubChem CID: 44119164

理论计算性质

• Acid pKa: 8.272353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.215471
• LogD (pH = 7.4): 1.16179
• Log P: 1.2162
• 摩尔折射率: 65.4357 cm^3
• 极化性: 26.267424 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 96%