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

• ChemBase编号: 298381
• 分子式: C15H23BN2O4
• 平均质量: 306.16512
• 单一同位素质量: 306.17508763
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)NC(=O)N(C)CO
• Canonical SMILES: OCN(C(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C15H23BN2O4/c1-14(2)15(3,4)22-16(21-14)11-6-8-12(9-7-11)17-13(20)18(5)10-19/h6-9,19H,10H2,1-5H3,(H,17,20)
• InChIKey: RBPGUHBEEGCSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-3-methyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC传统名: 3-(hydroxymethyl)-3-methyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• 别名: 4-(3-甲氧基-3-甲基脲)苯硼酸频哪酯; 1-Methoxy-1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; 4-(3-Methoxy-3-methylureido)benzeneboronic acid pinacol ester

登记号

• CAS号: 874297-84-4
• MDL号: MFCD09027291
• PubChem SID: 180683912
• PubChem CID: 73995545

理论计算性质

• Acid pKa: 12.4594965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0721
• LogD (pH = 7.4): 3.0720963
• Log P: 3.0721
• 摩尔折射率: 80.148 cm^3
• 极化性: 32.48789 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 167-170°C

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 98%