1-(2,6-dihydroxy-4-methylphenyl)ethan-1-one

• ChemBase编号: 175913
• 分子式: C9H10O3
• 平均质量: 166.1739
• 单一同位素质量: 166.06299418
• SMILES: c1c(cc(c(c1O)C(=O)C)O)C
• Canonical SMILES: Cc1cc(O)c(c(c1)O)C(=O)C
• InChI: InChI=1S/C9H10O3/c1-5-3-7(11)9(6(2)10)8(12)4-5/h3-4,11-12H,1-2H3
• InChIKey: CUYUORWXJSURNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dihydroxy-4-methylphenyl)ethan-1-one
• IUPAC传统名: 1-(2,6-dihydroxy-4-methylphenyl)ethanone
• 别名: 1-(2,6-Dihydroxy-4-methylphenyl)ethanone; 2',6'-Dihydroxy-4'-methylacetophenone; p-Orcacetophenone

登记号

• CAS号: 1634-34-0
• PubChem SID: 164231823
• PubChem CID: 10419531

理论计算性质

• Acid pKa: 10.084084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7371728
• LogD (pH = 7.4): 2.7362926
• Log P: 2.737184
• 摩尔折射率: 45.4638 cm^3
• 极化性: 17.054838 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - O674500

p-Orcacetophenone is an acetophenone derivative used in the preparation of sodium glucose co-transporter 2 inhibitors as antidiabetic agents.

参考文献

• Zhang, X. et al.: Bioorg. Med. Chem., 15, 5202 (2005)