(1E)-1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one

• ChemBase编号: 170764
• 分子式: C14H18O3
• 平均质量: 234.29092
• 单一同位素质量: 234.12559444
• SMILES: c1c(c(cc(c1)/C=C/C(=O)C(C)(C)C)OC)O
• Canonical SMILES: COc1cc(/C=C/C(=O)C(C)(C)C)ccc1O
• InChI: InChI=1S/C14H18O3/c1-14(2,3)13(16)8-6-10-5-7-11(15)12(9-10)17-4/h5-9,15H,1-4H3/b8-6+
• InChIKey: HQCPXGCKNBVMPN-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: (1E)-1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
• IUPAC传统名: (1E)-1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
• 别名: 1-(4-Hydroxy-3-methoxyphenyl)-4,4-dimethyl-1-penten-3-one

登记号

• CAS号: 58344-27-7
• PubChem SID: 164226674
• PubChem CID: 6446390

理论计算性质

• Acid pKa: 9.509968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8039694
• LogD (pH = 7.4): 3.8006754
• Log P: 3.8040116
• 摩尔折射率: 68.7575 cm^3
• 极化性: 26.242464 Å^3
• 极化表面积: 46.53 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

• 溶解度: Chloroform; Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Yellow Solid
• 熔点: 104-106°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H946375

Intermediate in the preparation of Stiripentol metabolites.

参考文献

• Moreland, T., et al.: Drug Metab. Disposition, 14, 654 (1986)