2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)ethan-1-amine dihydrochloride

• ChemBase编号: 244565
• 分子式: C8H18Cl2N2
• 平均质量: 213.14792
• 单一同位素质量: 212.08470395
• SMILES: N1(CC=C(CC1)CCN)C.Cl.Cl
• Canonical SMILES: NCCC1=CCN(CC1)C.Cl.Cl
• InChI: InChI=1S/C8H16N2.2ClH/c1-10-6-3-8(2-5-9)4-7-10;;/h3H,2,4-7,9H2,1H3;2*1H
• InChIKey: IHTOTKQORWPBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)ethan-1-amine dihydrochloride
• IUPAC传统名: 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine dihydrochloride
• 别名: 2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)ethan-1-amine dihydrochloride

登记号

• MDL号: MFCD22741213
• PubChem SID: 164300475
• PubChem CID: 71757537

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -6.144859
• LogD (pH = 7.4): -4.0325937
• Log P: -0.021109076
• 摩尔折射率: 45.5619 cm^3
• 极化性: 17.577856 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

• 疏水性(logP): 0.258

产品相关信息

• 纯度: 95%