4-({[(4-hydroxy-3,5-dimethylphenyl)methyl]amino}methyl)-2,6-dimethylphenol

• ChemBase编号: 269369
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: c1(c(cc(cc1C)CNCc1cc(c(c(c1)C)O)C)C)O
• Canonical SMILES: Cc1cc(CNCc2cc(C)c(c(c2)C)O)cc(c1O)C
• InChI: InChI=1S/C18H23NO2/c1-11-5-15(6-12(2)17(11)20)9-19-10-16-7-13(3)18(21)14(4)8-16/h5-8,19-21H,9-10H2,1-4H3
• InChIKey: LMXLQCFWONDIEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(4-hydroxy-3,5-dimethylphenyl)methyl]amino}methyl)-2,6-dimethylphenol
• IUPAC传统名: 4-({[(4-hydroxy-3,5-dimethylphenyl)methyl]amino}methyl)-2,6-dimethylphenol
• 别名: 4-({[(4-hydroxy-3,5-dimethylphenyl)methyl]amino}methyl)-2,6-dimethylphenol

登记号

• MDL号: MFCD16817563
• PubChem SID: 164325279
• PubChem CID: 50987713

理论计算性质

• Acid pKa: 9.9576645
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6197515
• LogD (pH = 7.4): 3.009128
• Log P: 4.298169
• 摩尔折射率: 88.0452 cm^3
• 极化性: 33.411957 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 249 - 251°C
• 疏水性(logP): 3.13

产品相关信息

• 纯度: 95%