4-{[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine

• ChemBase编号: 100368
• 分子式: C17H25BFNO3
• 平均质量: 321.1947032
• 单一同位素质量: 321.19115229
• SMILES: O1B(c2ccc(c(c2)F)CN2CCOCC2)OC(C1(C)C)(C)C
• Canonical SMILES: Fc1cc(ccc1CN1CCOCC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H25BFNO3/c1-16(2)17(3,4)23-18(22-16)14-6-5-13(15(19)11-14)12-20-7-9-21-10-8-20/h5-6,11H,7-10,12H2,1-4H3
• InChIKey: QINFDPZSZHPUSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine
• 别名: 3-Fluoro-4-(N-morpholinomethyl)phenylboronic acid, pinacol ester; 3-Fluoro-4-(morpholin-4-ylmethyl)benzeneboronic acid, pinacol ester; 3-Fluoro-4-(N-morpholinomethyl)phenylboronic acid, pinacol ester; 4-(2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)morpholine

登记号

• CAS号: 1073354-74-1
• MDL号: MFCD09027076
• PubChem SID: 162086932
• PubChem CID: 43811063

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.19602
• LogD (pH = 7.4): 3.576372
• Log P: 3.5842
• 摩尔折射率: 83.5467 cm^3
• 极化性: 34.351074 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%; 97%