(2E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one

• ChemBase编号: 171887
• 分子式: C14H15FO4
• 平均质量: 266.2649032
• 单一同位素质量: 266.09543718
• SMILES: c1(ccc(c(c1)C(=O)/C=C/[C@@H]1COC(O1)(C)C)O)F
• Canonical SMILES: O=C(c1cc(F)ccc1O)/C=C/[C@@H]1COC(O1)(C)C
• InChI: InChI=1S/C14H15FO4/c1-14(2)18-8-10(19-14)4-6-13(17)11-7-9(15)3-5-12(11)16/h3-7,10,16H,8H2,1-2H3/b6-4+/t10-/m1/s1
• InChIKey: OCAUBPXDJKAXMH-DFVUYQKZSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
• 别名: (2E)-3-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-1-(5-fluoro-2-hydroxyphenyl)-2-propen-1-one; (E)-(4R)-4,5-Isopropylidene-dioxy-1-(2-hydroxy-5-fluorophenyl)propenone

登记号

• PubChem SID: 164227797
• PubChem CID: 10423017

理论计算性质

• Acid pKa: 7.92471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.952658
• LogD (pH = 7.4): 2.8416784
• Log P: 2.9542766
• 摩尔折射率: 68.9235 cm^3
• 极化性: 25.865988 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - I824955

(-)-Nebivolol intermediate.