3-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carbaldehyde

• ChemBase编号: 802063
• 分子式: C11H14BClN2O3
• 平均质量: 268.50446
• 单一同位素质量: 268.0786004
• SMILES: c1(c(ncc(n1)B1OC(C(O1)(C)C)(C)C)C=O)Cl
• Canonical SMILES: O=Cc1ncc(nc1Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H14BClN2O3/c1-10(2)11(3,4)18-12(17-10)8-5-14-7(6-16)9(13)15-8/h5-6H,1-4H3
• InChIKey: MZCLRRZHPDJEQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carbaldehyde
• IUPAC传统名: 3-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine-2-carbaldehyde
• 别名: 3-CHLORO-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRAZINE-2-CARBALDEHYDE

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2972
• LogD (pH = 7.4): 3.2972
• Log P: 3.2972
• 摩尔折射率: 63.7777 cm^3
• 极化性: 26.146187 Å^3
• 极化表面积: 61.31 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%