[6-(dimethylamino)pyridin-3-yl]boronic acid

• ChemBase编号: 52685
• 分子式: C7H11BN2O2
• 平均质量: 165.98544
• 单一同位素质量: 166.091358
• SMILES: c1(cnc(cc1)N(C)C)B(O)O
• Canonical SMILES: OB(c1ccc(nc1)N(C)C)O
• InChI: InChI=1S/C7H11BN2O2/c1-10(2)7-4-3-6(5-9-7)8(11)12/h3-5,11-12H,1-2H3
• InChIKey: NIDRXNINGRRBFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-(dimethylamino)pyridin-3-yl]boronic acid
• IUPAC传统名: 6-(dimethylamino)pyridin-3-ylboronic acid
• 别名: 6-(Dimethylamino)pyridin-3-ylboronic acid; 6-(DIMETHYLAMINO)PYRIDINE-3-BORONIC ACID; [6-(Dimethylamino)pyridin-3-yl]boronic acid; 6-(Dimethylamino)pyridine-3-boronic acid; 2-(Dimethylamino)pyridine-5-boronic acid

登记号

• CAS号: 535934-70-4; 579525-46-5
• MDL号: MFCD06409949
• PubChem SID: 162057448
• PubChem CID: 2763271

理论计算性质

• Acid pKa: 8.737002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0633932
• LogD (pH = 7.4): 1.2672395
• Log P: 1.2909
• 摩尔折射率: 43.1887 cm^3
• 极化性: 17.46349 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 98%