1-methyl-4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 800752
• 分子式: C10H18BN3O2
• 平均质量: 223.07982
• 单一同位素质量: 223.14920723
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1nnn(c1)C
• Canonical SMILES: Cn1nnc(c1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H18BN3O2/c1-9(2)10(3,4)16-11(15-9)6-8-7-14(5)13-12-8/h7H,6H2,1-5H3
• InChIKey: NEHQNLDFFIUFKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-methyl-4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,2,3-triazole
• 别名: 2-(1-METHYL-1H-TRIAZOL-4-YL)METHYL-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.775096
• LogD (pH = 7.4): 1.7751
• Log P: 1.7751
• 摩尔折射率: 67.2863 cm^3
• 极化性: 23.563665 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%