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

• ChemBase编号: 290868
• 分子式: C13H17BN2O2
• 平均质量: 244.09728
• 单一同位素质量: 244.13830819
• SMILES: N#Cc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C
• Canonical SMILES: N#Cc1ncc(cc1C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BN2O2/c1-9-6-10(8-16-11(9)7-15)14-17-12(2,3)13(4,5)18-14/h6,8H,1-5H3
• InChIKey: HQSMPPQBXULOMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
• IUPAC传统名: 3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
• 别名: 3-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)picolinonitrile

登记号

• CAS号: 1150561-70-8
• PubChem SID: 180676399
• PubChem CID: 46739526

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.269797
• LogD (pH = 7.4): 3.2698
• Log P: 3.2698
• 摩尔折射率: 63.947 cm^3
• 极化性: 26.704603 Å^3
• 极化表面积: 55.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%