4-{5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidin-2-yl}morpholine

• ChemBase编号: 800734
• 分子式: C15H24BN3O3
• 平均质量: 305.18036
• 单一同位素质量: 305.19107204
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cnc(nc1)N1CCOCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C15H24BN3O3/c1-14(2)15(3,4)22-16(21-14)9-12-10-17-13(18-11-12)19-5-7-20-8-6-19/h10-11H,5-9H2,1-4H3
• InChIKey: MMYAMJMDPVXQEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidin-2-yl}morpholine
• 别名: 2-[2-(MORPHOLIN-4-YL)PYRIMIDIN-5-YLMETHYL]-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3236794
• LogD (pH = 7.4): 2.3249834
• Log P: 2.325
• 摩尔折射率: 80.8275 cm^3
• 极化性: 32.549652 Å^3
• 极化表面积: 56.71 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%