1-[4-fluoro(2H4)phenoxy]but-3-yn-2-yl 3,5-dinitrobenzoate

• ChemBase编号: 169199
• 分子式: C17H11FN2O7
• 平均质量: 374.2768432
• 单一同位素质量: 374.05502892
• SMILES: c1c(ccc(c1)OCC(C#C)OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])F
• Canonical SMILES: C#CC(OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])COc1ccc(cc1)F
• InChI: InChI=1S/C17H11FN2O7/c1-2-15(10-26-16-5-3-12(18)4-6-16)27-17(21)11-7-13(19(22)23)9-14(8-11)20(24)25/h1,3-9,15H,10H2
• InChIKey: PSAPRZKMYHUOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-fluoro(^2H₄)phenoxy]but-3-yn-2-yl 3,5-dinitrobenzoate
• IUPAC传统名: 1-[4-fluoro(^2H₄)phenoxy]but-3-yn-2-yl 3,5-dinitrobenzoate
• 别名: 1-(4-Fluorophenoxy-d4)-2-(3,5-dinitrobenzoate)3-butyn-2-ol

登记号

• PubChem SID: 162263331
• PubChem CID: 71316859

理论计算性质

• Acid pKa: 18.091127
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9312928
• LogD (pH = 7.4): 3.9312928
• Log P: 3.9312928
• 摩尔折射率: 90.7517 cm^3
• 极化性: 33.1294 Å^3
• 极化表面积: 127.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - F595532

Intermediate in the preparation of labelled Lipoxin analogs.

参考文献

• Phillips, E., et al.: Bioorg. Med. Chem. Lett., 13, 3223 (2003)
• Guilford, W., et al.: J. Med. Chem., 47, 2157 (2003)