1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1H-pyrrole-2-carbaldehyde

• ChemBase编号: 807358
• 分子式: C15H18BN3O3
• 平均质量: 299.13272
• 单一同位素质量: 299.14412185
• SMILES: n1(c(ccc1)C=O)c1ncc(cn1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=Cc1cccn1c1ncc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H18BN3O3/c1-14(2)15(3,4)22-16(21-14)11-8-17-13(18-9-11)19-7-5-6-12(19)10-20/h5-10H,1-4H3
• InChIKey: IMUHPYUPPMBMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]-1H-pyrrole-2-carbaldehyde
• IUPAC传统名: 1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrole-2-carbaldehyde
• 别名: 1-[5-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRIMIDIN-2-YL]-1H-PYRROLE-2-CARBALDEHYDE

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.822199
• LogD (pH = 7.4): 2.8222
• Log P: 2.8222
• 摩尔折射率: 88.5373 cm^3
• 极化性: 31.442587 Å^3
• 极化表面积: 66.24 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: 98%