5-oxo(4,4,6,6,6-2H5)hexanoic acid

• ChemBase编号: 159151
• 分子式: C6H10O3
• 平均质量: 130.1418
• 单一同位素质量: 130.06299418
• SMILES: C(=O)(CCCC(=O)O)C
• Canonical SMILES: CC(=O)CCCC(=O)O
• InChI: InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
• InChIKey: MGTZCLMLSSAXLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo(4,4,6,6,6-^2H₅)hexanoic acid
• IUPAC传统名: 5-oxo(4,4,6,6,6-^2H₅)hexanoic acid
• 别名: 5-Oxo-hexanoic Acid-d5; 5-Ketocaproic Acid-d5; 5-Ketohexanoic Acid-d5; 5-Oxocaproic Acid-d5; 5-Oxohexanoic Acid-d5; NSC 5281-d5; 4-Acetylbutyric Acid-d5

登记号

• PubChem SID: 162253286
• PubChem CID: 71312826

理论计算性质

• Acid pKa: 4.475483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6866703
• LogD (pH = 7.4): -2.4529889
• Log P: 0.37571123
• 摩尔折射率: 31.6891 cm^3
• 极化性: 12.438887 Å^3
• 极化表面积: 54.37 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: Dioxane; Ethyl Acetate
• 外观: Pale Yellow Oil

详细说明

Toronto Research Chemicals - A168442

Product formed by Cyclohexan-1,3-dione Hydrolase enzyme

参考文献

• Torisu, K., et al.: Eur. J. Med. Chem., 40, 505 (2005)
• Rosenbaum, C., et al.: J. Med. Chem., 48, 1179 (2005)
• Huang, C., et al.: Bioorg. Med. Chem. Lett., 16, 507 (2005)