4-[(4-methylpiperazin-1-yl)methyl]aniline

• ChemBase编号: 13521
• 分子式: C12H19N3
• 平均质量: 205.29936
• 单一同位素质量: 205.15789762
• SMILES: C1N(CCN(C1)Cc1ccc(cc1)N)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)N
• InChI: InChI=1S/C12H19N3/c1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11/h2-5H,6-10,13H2,1H3
• InChIKey: NIXCVBFXLJWUTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylpiperazin-1-yl)methyl]aniline
• IUPAC传统名: 4-[(4-methylpiperazin-1-yl)methyl]aniline
• 别名: 4-[(4-methylpiperazin-1-yl)methyl]aniline; 4-(4-Methyl-piperazin-1-ylmethyl)-phenylamine; 4-((4-methylpiperazin-1-yl)methyl)aniline; 4-(4-Methylpiperazin-1-ylmethyl)phenylamine; 4-((4-methylpiperazin-1-yl)methyl)benzenamine

登记号

• CAS号: 70261-82-4
• MDL号: MFCD03725418
• PubChem SID: 160976828
• PubChem CID: 3153996

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0192542
• LogD (pH = 7.4): -0.27046707
• Log P: 0.93283623
• 摩尔折射率: 65.3512 cm^3
• 极化性: 24.868244 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 96 - 98°C
• 疏水性(logP): 1.223

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 96%; 98%