(4-{[(tert-butyldimethylsilyl)oxy]methyl}cyclohexyl)methanol

• ChemBase ID: 163406
• Molecular Formular: C14H30O2Si
• Molecular Mass: 258.4723
• Monoisotopic Mass: 258.20150673
• SMILES: C(C1CCC(CC1)CO)O[Si](C(C)(C)C)(C)C
• Canonical SMILES: OCC1CCC(CC1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C14H30O2Si/c1-14(2,3)17(4,5)16-11-13-8-6-12(10-15)7-9-13/h12-13,15H,6-11H2,1-5H3
• InChIKey: DWUPTNCOHZJANV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[(tert-butyldimethylsilyl)oxy]methyl}cyclohexyl)methanol
• IUPAC Traditional name: (4-{[(tert-butyldimethylsilyl)oxy]methyl}cyclohexyl)methanol
• Synonyms: 4-[[[(1,1-Dimethylethyl)dimethylsilyl]oxy]methyl]cyclohexanemethanol; [4-(tert-Butyldimethylsilyloxymethyl)cyclohexyl]methanol

Database IDs

• CAS Number: 141836-50-2
• PubChem SID: 162257541
• PubChem CID: 10753723

CALCULATED PROPERTIES

• Acid pKa: 17.643053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1527
• LogD (pH = 7.4): 3.1527
• Log P: 3.1527
• Molar Refractivity: 70.2547 cm^3
• Polarizability: 30.028938 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - B691695

Intermediate in the production of Rho kinase inhibitors and neurite outgrowth promoters.

REFERENCES

• Gingras, K., et al.: Bioorg. Med. Chem. Lett., 14, 4931 (2004)