(5-{5-[5-(dihydroxyboranyl)thiophen-2-yl]pyridin-2-yl}thiophen-2-yl)boronic acid

• ChemBase编号: 813434
• 分子式: C13H11B2NO4S2
• 平均质量: 330.98274
• 单一同位素质量: 331.03156064
• SMILES: B(O)(O)c1sc(cc1)c1ncc(cc1)c1sc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(s1)c1ccc(cn1)c1ccc(s1)B(O)O)O
• InChI: InChI=1S/C13H11B2NO4S2/c17-14(18)12-5-3-10(21-12)8-1-2-9(16-7-8)11-4-6-13(22-11)15(19)20/h1-7,17-20H
• InChIKey: IBUNSZWVHJJZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{5-[5-(dihydroxyboranyl)thiophen-2-yl]pyridin-2-yl}thiophen-2-yl)boronic acid
• IUPAC传统名: 5-{5-[5-(dihydroxyboranyl)thiophen-2-yl]pyridin-2-yl}thiophen-2-ylboronic acid
• 别名: 5-(5-[5-(DIHYDROXYBORYL)THIEN-2-YL]PYRIDIN-2-YL)THIEN-2-YLBORONIC ACID

理论计算性质

• Acid pKa: 7.656697
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.3654227
• LogD (pH = 7.4): 2.1575136
• Log P: 2.3688
• 摩尔折射率: 74.9921 cm^3
• 极化性: 35.092464 Å^3
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%