4-[(tert-butyldimethylsilyl)oxy]-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carbaldehyde

• ChemBase编号: 163272
• 分子式: C16H23FO3Si
• 平均质量: 310.4359232
• 单一同位素质量: 310.14004935
• SMILES: c1cc(cc2c1OC(CC2O[Si](C(C)(C)C)(C)C)C=O)F
• Canonical SMILES: O=CC1CC(O[Si](C(C)(C)C)(C)C)c2c(O1)ccc(c2)F
• InChI: InChI=1S/C16H23FO3Si/c1-16(2,3)21(4,5)20-15-9-12(10-18)19-14-7-6-11(17)8-13(14)15/h6-8,10,12,15H,9H2,1-5H3
• InChIKey: DNHCMIFLXNNLDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(tert-butyldimethylsilyl)oxy]-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carbaldehyde
• IUPAC传统名: 4-[(tert-butyldimethylsilyl)oxy]-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carbaldehyde
• 别名: 4-tert-Butyldimethylsilyloxy-6-fluoro-2-formyl-chroman; 4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxaldehyde; 4-tert-Butyldimethylsilyloxy-6-fluoro-2-formyl-3,4-dihydro-2H-1-benzopyran (Mixture of Diastereomers)

登记号

• PubChem SID: 162257407
• PubChem CID: 57476939

理论计算性质

• Acid pKa: 13.702894
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2315
• LogD (pH = 7.4): 3.2314997
• Log P: 3.2315
• 摩尔折射率: 76.8727 cm^3
• 极化性: 32.067062 Å^3
• 极化表面积: 35.53 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: Dichloromethane; Methanol

详细说明

Toronto Research Chemicals - B691415

Intermediate in the preparation of hydroxylated Nebivolol metabolites.