[(2,6-dichloropyridin-4-yl)methyl]diethylamine hydrochloride

• ChemBase编号: 84386
• 分子式: C10H15Cl3N2
• 平均质量: 269.5985
• 单一同位素质量: 268.03008153
• SMILES: n1c(cc(cc1Cl)CN(CC)CC)Cl.Cl
• Canonical SMILES: CCN(Cc1cc(Cl)nc(c1)Cl)CC.Cl
• InChI: InChI=1S/C10H14Cl2N2.ClH/c1-3-14(4-2)7-8-5-9(11)13-10(12)6-8;/h5-6H,3-4,7H2,1-2H3;1H
• InChIKey: ABOKBCXXUGTJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-dichloropyridin-4-yl)methyl]diethylamine hydrochloride
• IUPAC传统名: [(2,6-dichloropyridin-4-yl)methyl]diethylamine hydrochloride
• 别名: N-[(2,6-dichloro-4-pyridyl)methyl]-N,N-diethylamine hydrochloride

登记号

• MDL号: MFCD00207319
• PubChem SID: 162071502
• PubChem CID: 2782017

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.18686923
• LogD (pH = 7.4): 1.9387755
• Log P: 3.0590298
• 摩尔折射率: 63.6732 cm^3
• 极化性: 24.031605 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true