2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetamide

• ChemBase编号: 163307
• 分子式: C14H21NO2
• 平均质量: 235.32204
• 单一同位素质量: 235.15722892
• SMILES: c1(c(c(c(c(c1)C(C)(C)C)O)C)CC(=O)N)C
• Canonical SMILES: NC(=O)Cc1c(C)cc(c(c1C)O)C(C)(C)C
• InChI: InChI=1S/C14H21NO2/c1-8-6-11(14(3,4)5)13(17)9(2)10(8)7-12(15)16/h6,17H,7H2,1-5H3,(H2,15,16)
• InChIKey: SZXVVIYVCJXDSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetamide
• IUPAC传统名: 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetamide
• 别名: 4-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylbenzeneacetamide; 2-(4-tert-Butyl-3-hydroxy-2,6-dimethylphenyl)acetamide; 4-tert-Butyl-2,6-dimethyl-3-hydroxyphenylacetamide(Oxymetazoline Impurity)

登记号

• CAS号: 55699-13-3
• PubChem SID: 162257442
• PubChem CID: 20345950

理论计算性质

• Acid pKa: 10.788525
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.072383
• LogD (pH = 7.4): 3.0722086
• Log P: 3.0723853
• 摩尔折射率: 69.917 cm^3
• 极化性: 26.635836 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B691060

Oxymetazoline (O876470) impurity.