methyl 2-amino-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate

• ChemBase编号: 796753
• 分子式: C13H19BN2O4
• 平均质量: 278.11196
• 单一同位素质量: 278.1437875
• SMILES: O(C(=O)c1cc(cnc1N)B1OC(C(O1)(C)C)(C)C)C
• Canonical SMILES: COC(=O)c1cc(cnc1N)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BN2O4/c1-12(2)13(3,4)20-14(19-12)8-6-9(11(17)18-5)10(15)16-7-8/h6-7H,1-5H3,(H2,15,16)
• InChIKey: CCGFBYOYKYWINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• IUPAC传统名: methyl 2-amino-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• 别名: Methyl 2-aMino-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)nicotinate

登记号

• CAS号: 947249-44-7

理论计算性质

• Acid pKa: 17.299078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2893727
• LogD (pH = 7.4): 3.301345
• Log P: 3.3015
• 摩尔折射率: 70.5954 cm^3
• 极化性: 28.693995 Å^3
• 极化表面积: 83.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%