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

• ChemBase编号: 13383
• 分子式: C12H18N2
• 平均质量: 190.28472
• 单一同位素质量: 190.14699859
• SMILES: N1(Cc2ccc(N)cc2)CCCCC1
• Canonical SMILES: Nc1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C12H18N2/c13-12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h4-7H,1-3,8-10,13H2
• InChIKey: DRYFDUUAYSVNSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(piperidin-1-yl)methyl]aniline; 4-(piperidin-1-ylmethyl)aniline
• IUPAC传统名: 4-(piperidin-1-ylmethyl)aniline
• 别名: 4-(piperidin-1-ylmethyl)aniline; 1-(4-Aminobenzyl)piperidine; 4-(Piperidin-1-ylmethyl)aniline 97%; 4-(Piperidin-1-ylmethyl)benzenamine; 4-Piperidin-1-ylmethyl-phenylamine

登记号

• CAS号: 29608-05-7
• MDL号: MFCD03422516
• PubChem SID: 160976690
• PubChem CID: 846150

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4263145
• LogD (pH = 7.4): -0.063440904
• Log P: 1.9360827
• 摩尔折射率: 61.4431 cm^3
• 极化性: 23.34868 Å^3
• 极化表面积: 29.26 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: 87-88°C

安全信息

• 保存注意事项: Corrosive/Harmful/Light Sensitive/Keep Cold; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%; 98%