(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 171886
• 分子式: C14H15FO4
• 平均质量: 266.2649032
• 单一同位素质量: 266.09543718
• SMILES: c1c(cc2c(c1)O[C@@H](CC2=O)[C@H]1OC(OC1)(C)C)F
• Canonical SMILES: Fc1ccc2c(c1)C(=O)C[C@H](O2)[C@@H]1COC(O1)(C)C
• InChI: InChI=1S/C14H15FO4/c1-14(2)17-7-13(19-14)12-6-10(16)9-5-8(15)3-4-11(9)18-12/h3-5,12-13H,6-7H2,1-2H3/t12-,13-/m0/s1
• InChIKey: MYQKUOXZBKPFPP-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-fluoro-2,3-dihydro-1-benzopyran-4-one
• 别名: (2S)-2-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-6-fluoro-2,3-dihydro-4H-1-benzopyran-4-one; (1'S,2S)-2-[(1',2'-O-Isopropylidene)dihydroxyethyl]-6-fluorochroman-4-one

登记号

• CAS号: 797054-20-7
• PubChem SID: 164227796
• PubChem CID: 10468100

理论计算性质

• Acid pKa: 12.223935
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8960204
• LogD (pH = 7.4): 1.896014
• Log P: 1.8960205
• 摩尔折射率: 65.4127 cm^3
• 极化性: 25.474016 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

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

详细说明

Toronto Research Chemicals - I824950

(-)-Nebivolol intermediate.