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

• ChemBase编号: 87745
• 分子式: C16H23BN2O3
• 平均质量: 302.17642
• 单一同位素质量: 302.18017301
• SMILES: O1B(c2ccc(cc2)NC(=O)NC2CC2)OC(C1(C)C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)NC1CC1
• InChI: InChI=1S/C16H23BN2O3/c1-15(2)16(3,4)22-17(21-15)11-5-7-12(8-6-11)18-14(20)19-13-9-10-13/h5-8,13H,9-10H2,1-4H3,(H2,18,19,20)
• InChIKey: TUHNHHNBHVOYFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• IUPAC传统名: 3-cyclopropyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• 别名: 4-(3-环丙基脲)苯硼酸频哪酯; 4-(3-Cyclopropylureido)benzeneboronic acid, pinacol ester; 4-[(Cyclopropylcarbamoyl)amino]benzeneboronic acid, pinacol ester 97%; 1-Cyclopropyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; 4-(3-Cyclopropylureido)benzeneboronic acid pinacol ester; 1-Cyclopropyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea

登记号

• CAS号: 874297-79-7
• MDL号: MFCD08689493
• PubChem SID: 162074785
• PubChem CID: 44119149

理论计算性质

• Acid pKa: 12.727323
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5974
• LogD (pH = 7.4): 3.597398
• Log P: 3.5974
• 摩尔折射率: 81.3607 cm^3
• 极化性: 32.96836 Å^3
• 极化表面积: 59.59 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: 227-229°C; 227-229°C

安全信息

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

产品相关信息

• 纯度: 97%