3,3-dimethyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

• ChemBase编号: 87737
• 分子式: C15H23BN2O3
• 平均质量: 290.16572
• 单一同位素质量: 290.18017301
• SMILES: B1(c2ccc(cc2)NC(=O)N(C)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C15H23BN2O3/c1-14(2)15(3,4)21-16(20-14)11-7-9-12(10-8-11)17-13(19)18(5)6/h7-10H,1-6H3,(H,17,19)
• InChIKey: WFCXDAQSTGDHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC传统名: 3,3-dimethyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• 别名: 4-(3,3-二甲基脲)苯硼酸频哪酯; 4-(3-Dimethylureido)benzeneboronic acid, pinacol ester; 4-[(Dimethylcarbamoyl)amino]benzeneboronic acid, pinacol ester 95%; 1,1-Dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; 4-(3,3-Dimethylureido)benzeneboronic acid pinacol ester; 1,1-Dimethyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea

登记号

• CAS号: 874290-93-4
• MDL号: MFCD08689520
• PubChem SID: 162074777
• PubChem CID: 44119375

理论计算性质

• Acid pKa: 12.644677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4477
• LogD (pH = 7.4): 3.4476976
• Log P: 3.4477
• 摩尔折射率: 79.0462 cm^3
• 极化性: 31.854492 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 151-155°C; 151-155°C

安全信息

• 保存注意事项: Irritant/Keep Cold
• TSCA收录: 否

产品相关信息

• 纯度: 95%; 95+%