4-[(1E)-3-hydroxy-4,4-dimethylpent-1-en-1-yl]-2-(13C,2H3)methoxyphenol

• ChemBase编号: 171310
• 分子式: C14H20O3
• 平均质量: 237.29945484
• 单一同位素质量: 237.14459934
• SMILES: c1cc(c(cc1/C=C/C(C(C)(C)C)O)O[13CH3])O
• Canonical SMILES: [13CH3]Oc1cc(/C=C/C(C(C)(C)C)O)ccc1O
• InChI: InChI=1S/C14H20O3/c1-14(2,3)13(16)8-6-10-5-7-11(15)12(9-10)17-4/h5-9,13,15-16H,1-4H3/b8-6+/i4+1
• InChIKey: KZMOPPALPUQHAR-ATQRIWELSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-3-hydroxy-4,4-dimethylpent-1-en-1-yl]-2-(^1^3C,^2H₃)methoxyphenol
• IUPAC传统名: 4-[(1E)-3-hydroxy-4,4-dimethylpent-1-en-1-yl]-2-(^1^3C,^2H₃)methoxyphenol
• 别名: 4-(3-Hydroxy-4,4-dimethyl-1-penten-1-yl)-2-methoxyphenol-13CD3; p-Hydroxy Stiripentol-13CD3; 4-Hydroxy Stiripentol-13CD3

登记号

• PubChem SID: 164227220
• PubChem CID: 71749344

理论计算性质

• Acid pKa: 9.973161
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0366318
• LogD (pH = 7.4): 3.0354948
• Log P: 3.0366461
• 摩尔折射率: 69.4491 cm^3
• 极化性: 26.79164 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H953543

A labelled Stiripentol metabolite.

参考文献

• Zhang, K., et al.: Drug Metab. Dispos., 18, 794 ( 1990), Maurizis, J.C., et al.: Xenobiotica, 23, 1335 (1993)