3-[(tert-butyldimethylsilyl)oxy]-4-methoxybenzaldehyde

• ChemBase编号: 163362
• 分子式: C14H22O3Si
• 平均质量: 266.40818
• 单一同位素质量: 266.1338211
• SMILES: c1c(c(cc(c1)C=O)O[Si](C(C)(C)C)(C)C)OC
• Canonical SMILES: COc1ccc(cc1O[Si](C(C)(C)C)(C)C)C=O
• InChI: InChI=1S/C14H22O3Si/c1-14(2,3)18(5,6)17-13-9-11(10-15)7-8-12(13)16-4/h7-10H,1-6H3
• InChIKey: RYTUEPCRTPXDLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(tert-butyldimethylsilyl)oxy]-4-methoxybenzaldehyde
• IUPAC传统名: 3-[(tert-butyldimethylsilyl)oxy]-4-methoxybenzaldehyde
• 别名: 3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-4-methoxy-benzaldehyde; 3-[(tert-Butyldimethylsilyl)oxy]-4-methoxybenzaldehyde; NSC 620549; 3-tert-Butyldimethylsiloxy-4-methoxybenzaldehyde

登记号

• CAS号: 97315-18-9
• PubChem SID: 162257497
• PubChem CID: 359558

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4027
• LogD (pH = 7.4): 3.4027
• Log P: 3.4027
• 摩尔折射率: 70.9342 cm^3
• 极化性: 29.399685 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Pale Brown Oil

详细说明

Toronto Research Chemicals - B691485

Intermediate in the production of anticancer/antitumor stilbene derivatives.

参考文献

• Simoni, D., et al.: J. Med. Chem., 51, 6211 (2008)
• Tanpure, R., et al.: Bioorg. Med. Chem., 17, 6993 (2008)
• Alvarez, R., et al.: Bioorg. Med. Chem., 17, 6422 (2008)