4-[(dimethylamino)methyl]-2,6-dimethylphenol hydrochloride

• ChemBase编号: 78858
• 分子式: C11H18ClNO
• 平均质量: 215.71972
• 单一同位素质量: 215.10769188
• SMILES: N(Cc1cc(c(c(c1)C)O)C)(C)C.Cl
• Canonical SMILES: CN(Cc1cc(C)c(c(c1)C)O)C.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-8-5-10(7-12(3)4)6-9(2)11(8)13;/h5-6,13H,7H2,1-4H3;1H
• InChIKey: MXVLEQUKMIQJOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-2,6-dimethylphenol hydrochloride
• IUPAC传统名: 4-[(dimethylamino)methyl]-2,6-dimethylphenol hydrochloride
• 别名: 4-[(dimethylamino)methyl]-2,6-dimethylphenol hydrochloride

登记号

• MDL号: MFCD00275711
• PubChem SID: 162043621
• PubChem CID: 2774363

理论计算性质

• Acid pKa: 10.23672
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5465386
• LogD (pH = 7.4): 1.0608641
• Log P: 2.390795
• 摩尔折射率: 56.664 cm^3
• 极化性: 21.526957 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true