1,4-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 814188
• 分子式: C10H18BN3O2
• 平均质量: 223.07982
• 单一同位素质量: 223.14920723
• SMILES: n1(nnc(c1B1OC(C(O1)(C)C)(C)C)C)C
• Canonical SMILES: Cc1nnn(c1B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C10H18BN3O2/c1-7-8(14(6)13-12-7)11-15-9(2,3)10(4,5)16-11/h1-6H3
• InChIKey: CJXUJFWHQHUFPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1,4-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3-triazole
• 别名: 1,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,2,3-triazole

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6531993
• LogD (pH = 7.4): 1.6532
• Log P: 1.6532
• 摩尔折射率: 66.8183 cm^3
• 极化性: 23.483997 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%