4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzaldehyde

• ChemBase编号: 16858
• 分子式: C13H18N2O2
• 平均质量: 234.29422
• 单一同位素质量: 234.13682783
• SMILES: c1(CN2CCN(CC2)C)cc(ccc1O)C=O
• Canonical SMILES: O=Cc1ccc(c(c1)CN1CCN(CC1)C)O
• InChI: InChI=1S/C13H18N2O2/c1-14-4-6-15(7-5-14)9-12-8-11(10-16)2-3-13(12)17/h2-3,8,10,17H,4-7,9H2,1H3
• InChIKey: RSGCVVRIRVIRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzaldehyde
• IUPAC传统名: 4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]benzaldehyde
• 别名: 4-Hydroxy-3-(4-methyl-piperazin-1-ylmethyl)-benzaldehyde

登记号

• MDL号: MFCD06589806
• PubChem SID: 160980165
• PubChem CID: 3156598

理论计算性质

• Acid pKa: 6.2347727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7225603
• LogD (pH = 7.4): -0.045636877
• Log P: -0.028398152
• 摩尔折射率: 69.2157 cm^3
• 极化性: 26.193611 Å^3
• 极化表面积: 43.78 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
• TSCA收录: false