4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carbaldehyde

• ChemBase编号: 291599
• 分子式: C17H25BN2O3
• 平均质量: 316.203
• 单一同位素质量: 316.19582307
• SMILES: O=CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
• Canonical SMILES: O=CN1CCN(CC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H25BN2O3/c1-16(2)17(3,4)23-18(22-16)14-5-7-15(8-6-14)20-11-9-19(13-21)10-12-20/h5-8,13H,9-12H2,1-4H3
• InChIKey: JGUHLQZHMYZBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carbaldehyde
• IUPAC传统名: 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carbaldehyde
• 别名: 4-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine-1-carbaldehyde

登记号

• CAS号: 1150561-69-5
• MDL号: MFCD12026104
• PubChem SID: 180677130
• PubChem CID: 46739522

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1680381
• LogD (pH = 7.4): 3.1680992
• Log P: 3.1681
• 摩尔折射率: 85.9725 cm^3
• 极化性: 34.82503 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%