4-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile

• ChemBase编号: 804826
• 分子式: C12H16BN3O2
• 平均质量: 245.08534
• 单一同位素质量: 245.13355717
• SMILES: CC1(C)OB(OC1(C)C)c1cc(nc(n1)C#N)C
• Canonical SMILES: N#Cc1nc(cc(n1)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BN3O2/c1-8-6-9(16-10(7-14)15-8)13-17-11(2,3)12(4,5)18-13/h6H,1-5H3
• InChIKey: KALJTMNPXYRYJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile
• IUPAC传统名: 4-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile
• 别名: 2-CYANO-6-METHYLPYRIMIDINE-4-BORONIC ACID PINACOL ESTER

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6031
• LogD (pH = 7.4): 3.6031
• Log P: 3.6031
• 摩尔折射率: 62.6649 cm^3
• 极化性: 25.835245 Å^3
• 极化表面积: 68.03 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: 98%