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

• ChemBase编号: 64155
• 分子式: C7H13BCl2N2O2
• 平均质量: 238.90732
• 单一同位素质量: 238.04471343
• SMILES: c1c(ncc(c1)B(O)O)N(C)C.Cl.Cl
• Canonical SMILES: OB(c1ccc(nc1)N(C)C)O.Cl.Cl
• InChI: InChI=1S/C7H11BN2O2.2ClH/c1-10(2)7-4-3-6(5-9-7)8(11)12;;/h3-5,11-12H,1-2H3;2*1H
• InChIKey: RGSZPMQSHGYFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-(dimethylamino)pyridin-3-yl]boronic acid dihydrochloride
• IUPAC传统名: 6-(dimethylamino)pyridin-3-ylboronic acid dihydrochloride
• 别名: 6-(Dimethylamino)pyridine-3-boronic acid dihydrochloride; 2-(Dimethylamino)pyridine-5-boronic acid dihydrochloride; 2-(N,N-Dimethylamino)pyridine-5-boronic acid dihydrochloride

登记号

• CAS号: 265664-54-8
• MDL号: MFCD07189461
• PubChem SID: 162029894
• PubChem CID: 44118205

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: 96%