4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde

• ChemBase编号: 75879
• 分子式: C14H20N2O
• 平均质量: 232.3214
• 单一同位素质量: 232.15756327
• SMILES: O=Cc1ccc(cc1)CN1CCCN(CC1)C
• Canonical SMILES: O=Cc1ccc(cc1)CN1CCCN(CC1)C
• InChI: InChI=1S/C14H20N2O/c1-15-7-2-8-16(10-9-15)11-13-3-5-14(12-17)6-4-13/h3-6,12H,2,7-11H2,1H3
• InChIKey: WFLDZQQKNFWMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde
• IUPAC传统名: 4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde
• 别名: 4-[(4-methylperhydro-1,4-diazepin-1-yl)methyl]benzaldehyde; 4-[(4-Methyl-1,4-diazepan-1-yl)methyl]benzaldehyde; 4-[(4-Methylhomopiperazin-1-yl)methyl]benzaldehyde

登记号

• CAS号: 884507-48-6
• MDL号: MFCD09064972
• PubChem SID: 162040797
• PubChem CID: 24229551

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): -1.454008
• LogD (pH = 7.4): 0.30806533
• Log P: 1.5342243
• 摩尔折射率: 72.1002 cm^3
• 极化性: 27.449993 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3

分子性质

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 90%