1-methyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole; ethane

• ChemBase编号: 814185
• 分子式: C10H20BN3O2
• 平均质量: 225.0957
• 单一同位素质量: 225.1648573
• SMILES: n1(nncc1B1OC(C(O1)(C)C)C)C.CC
• Canonical SMILES: CC1OB(OC1(C)C)c1cnnn1C.CC
• InChI: InChI=1S/C8H14BN3O2.C2H6/c1-6-8(2,3)14-9(13-6)7-5-10-11-12(7)4;1-2/h5-6H,1-4H3;1-2H3
• InChIKey: ZUQVVKHGKAIBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole; ethane
• IUPAC传统名: 1-methyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-triazole; ethane
• 别名: 1-methyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole compound with ethane (1:1)

理论计算性质

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4043989
• LogD (pH = 7.4): 1.4044
• Log P: 1.4044
• 摩尔折射率: 57.5886 cm^3
• 极化性: 19.889439 Å^3
• 极化表面积: 49.17 Å^2

分子性质

产品相关信息

• 纯度: 98%