[2-(decahydroquinolin-1-yl)pyrimidin-5-yl]boronic acid

• ChemBase编号: 807385
• 分子式: C13H20BN3O2
• 平均质量: 261.1278
• 单一同位素质量: 261.1648573
• SMILES: B(O)(O)c1cnc(nc1)N1C2CCCCC2CCC1
• Canonical SMILES: OB(c1cnc(nc1)N1CCCC2C1CCCC2)O
• InChI: InChI=1S/C13H20BN3O2/c18-14(19)11-8-15-13(16-9-11)17-7-3-5-10-4-1-2-6-12(10)17/h8-10,12,18-19H,1-7H2
• InChIKey: HVXYJXNSRCXVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(decahydroquinolin-1-yl)pyrimidin-5-yl]boronic acid
• IUPAC传统名: 2-(octahydro-2H-quinolin-1-yl)pyrimidin-5-ylboronic acid
• 别名: [2-(OCTAHYDROQUINOLIN-1(2H)-YL)PYRIMIDIN-5-YL]BORONIC ACID

理论计算性质

• Acid pKa: 8.396027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3493252
• LogD (pH = 7.4): 2.308456
• Log P: 2.35
• 摩尔折射率: 69.9976 cm^3
• 极化性: 28.009684 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%