3-(cyclopropylmethoxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase编号: 796773
• 分子式: C15H22BNO3
• 平均质量: 275.15108
• 单一同位素质量: 275.16927397
• SMILES: n1cc(cc(c1)B1OC(C(O1)(C)C)(C)C)OCC1CC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cncc(c1)OCC1CC1
• InChI: InChI=1S/C15H22BNO3/c1-14(2)15(3,4)20-16(19-14)12-7-13(9-17-8-12)18-10-11-5-6-11/h7-9,11H,5-6,10H2,1-4H3
• InChIKey: LXCFJDKJEXFYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethoxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 3-(cyclopropylmethoxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 3-(CyclopropylMethoxy)-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)pyridine

登记号

• CAS号: 1257553-87-9

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0418186
• LogD (pH = 7.4): 3.045651
• Log P: 3.0457
• 摩尔折射率: 71.9614 cm^3
• 极化性: 30.416348 Å^3
• 极化表面积: 40.58 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%