methyl 5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine-2-carboxylate

• ChemBase编号: 800736
• 分子式: C13H19BN2O4
• 平均质量: 278.11196
• 单一同位素质量: 278.1437875
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cnc(nc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(cn1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BN2O4/c1-12(2)13(3,4)20-14(19-12)6-9-7-15-10(16-8-9)11(17)18-5/h7-8H,6H2,1-5H3
• InChIKey: QDRJBRUKWGVFOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine-2-carboxylate
• IUPAC传统名: methyl 5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine-2-carboxylate
• 别名: 2-[2-(METHOXYCARBONYL)PYRIMIDIN-5-YLMETHYL]-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4221997
• LogD (pH = 7.4): 2.4222
• Log P: 2.4222
• 摩尔折射率: 69.0646 cm^3
• 极化性: 28.53832 Å^3
• 极化表面积: 70.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%