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

• ChemBase ID: 163362
• Molecular Formular: C14H22O3Si
• Molecular Mass: 266.40818
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(tert-butyldimethylsilyl)oxy]-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-[(tert-butyldimethylsilyl)oxy]-4-methoxybenzaldehyde
• Synonyms: 3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-4-methoxy-benzaldehyde; 3-[(tert-Butyldimethylsilyl)oxy]-4-methoxybenzaldehyde; NSC 620549; 3-tert-Butyldimethylsiloxy-4-methoxybenzaldehyde

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4027
• LogD (pH = 7.4): 3.4027
• Log P: 3.4027
• Molar Refractivity: 70.9342 cm^3
• Polarizability: 29.399685 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Pale Brown Oil

DETAILS

Toronto Research Chemicals - B691485

Intermediate in the production of anticancer/antitumor stilbene derivatives.

REFERENCES

• 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)