{3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl}boronic acid hydrochloride

• ChemBase编号: 87688
• 分子式: C13H20BClN2O4
• 平均质量: 314.5729
• 单一同位素质量: 314.12046521
• SMILES: B(c1cc(ccc1)C(=O)N1CCN(CC1)CCO)(O)O.Cl
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cccc(c1)B(O)O.Cl
• InChI: InChI=1S/C13H19BN2O4.ClH/c17-9-8-15-4-6-16(7-5-15)13(18)11-2-1-3-12(10-11)14(19)20;/h1-3,10,17,19-20H,4-9H2;1H
• InChIKey: RDZDATLSEKCDFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl}boronic acid hydrochloride
• IUPAC传统名: 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenylboronic acid hydrochloride
• 别名: 3-{[4-(2-Hydroxyethyl)piperazin-1-yl]carbonyl}benzeneboronic acid hydrochloride 97%; (3-(4-(2-Hydroxyethyl)piperazine-1-carbonyl)phenyl)boronic acid hydrochloride

登记号

• CAS号: 957060-95-6
• MDL号: MFCD09027253
• PubChem SID: 162074728
• PubChem CID: 44119389

理论计算性质

• Acid pKa: 8.612232
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3144568
• LogD (pH = 7.4): -0.25129622
• Log P: -0.1579
• 摩尔折射率: 71.8177 cm^3
• 极化性: 28.854614 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 4
• 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: 97%