2-methyl-5-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole

• ChemBase编号: 88591
• 分子式: C15H19BN2O3
• 平均质量: 286.13396
• 单一同位素质量: 286.14887288
• SMILES: B1(c2cccc(c2)c2nnc(o2)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cc1nnc(o1)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H19BN2O3/c1-10-17-18-13(19-10)11-7-6-8-12(9-11)16-20-14(2,3)15(4,5)21-16/h6-9H,1-5H3
• InChIKey: VAYBFKYRSDONPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole
• IUPAC传统名: 2-methyl-5-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole
• 别名: 2-Methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole; 3-(5-Methyl-1,3,4-oxadiazol-2-yl)benzeneboronic acid, pinacol ester

登记号

• CAS号: 1119090-20-8
• PubChem SID: 162075514
• PubChem CID: 53395379

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9427
• LogD (pH = 7.4): 2.9427
• Log P: 2.9427
• 摩尔折射率: 86.181 cm^3
• 极化性: 31.148872 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon