2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-1,3-benzodiazole

• ChemBase编号: 78094
• 分子式: C19H21BN2O2
• 平均质量: 320.19324
• 单一同位素质量: 320.16960832
• SMILES: B1(c2ccc(cc2)c2nc3c(cccc3)[nH]2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21BN2O2/c1-18(2)19(3,4)24-20(23-18)14-11-9-13(10-12-14)17-21-15-7-5-6-8-16(15)22-17/h5-12H,1-4H3,(H,21,22)
• InChIKey: VKTQVXBRQSBBLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-1,3-benzodiazole
• 别名: 2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole; 4-(1H-Benzimidazol-2-yl)benzeneboronic acid, pinacol ester

登记号

• PubChem SID: 162104399
• PubChem CID: 51341952

理论计算性质

• Acid pKa: 11.374572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1662393
• LogD (pH = 7.4): 5.293748
• Log P: 5.2957
• 摩尔折射率: 99.7252 cm^3
• 极化性: 38.662884 Å^3
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant/Store under Argon