4-[2-(1-methyl-1H-imidazol-2-yl)ethyl]aniline dihydrochloride

• ChemBase编号: 15911
• 分子式: C12H17Cl2N3
• 平均质量: 274.18948
• 单一同位素质量: 273.07995292
• SMILES: c1nc(n(c1)C)CCc1ccc(cc1)N.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)CCc1nccn1C.Cl.Cl
• InChI: InChI=1S/C12H15N3.2ClH/c1-15-9-8-14-12(15)7-4-10-2-5-11(13)6-3-10;;/h2-3,5-6,8-9H,4,7,13H2,1H3;2*1H
• InChIKey: XYMDESUQALAEGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-methyl-1H-imidazol-2-yl)ethyl]aniline dihydrochloride
• IUPAC传统名: 4-[2-(1-methylimidazol-2-yl)ethyl]aniline dihydrochloride
• 别名: {4-[2-(1-Methyl-1H-imidazol-2-yl)ethyl]phenyl}-amine dihydrochloride

登记号

• MDL号: MFCD06801041
• PubChem SID: 160979218
• PubChem CID: 45075126

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.60554254
• LogD (pH = 7.4): 1.4502927
• Log P: 1.6514992
• 摩尔折射率: 62.3735 cm^3
• 极化性: 23.17101 Å^3
• 极化表面积: 43.84 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