methyl 5-{[(tert-butyldimethylsilyl)oxy]methyl}-4-(4-fluorophenyl)-2,6-bis(propan-2-yl)pyridine-3-carboxylate

• ChemBase ID: 173428
• Molecular Formular: C26H38FNO3Si
• Molecular Mass: 459.6687232
• Monoisotopic Mass: 459.26049883
• SMILES: c1(c(c(nc(c1C(=O)OC)C(C)C)C(C)C)CO[Si](C)(C)C(C)(C)C)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1c(c2ccc(cc2)F)c(CO[Si](C(C)(C)C)(C)C)c(nc1C(C)C)C(C)C
• InChI: InChI=1S/C26H38FNO3Si/c1-16(2)23-20(15-31-32(9,10)26(5,6)7)21(18-11-13-19(27)14-12-18)22(25(29)30-8)24(28-23)17(3)4/h11-14,16-17H,15H2,1-10H3
• InChIKey: XLTRCCKIXXCAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(tert-butyldimethylsilyl)oxy]methyl}-4-(4-fluorophenyl)-2,6-bis(propan-2-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-{[(tert-butyldimethylsilyl)oxy]methyl}-4-(4-fluorophenyl)-2,6-diisopropylpyridine-3-carboxylate
• Synonyms: 5-[[[(1,1-Dimethylethyl)dimethylsilyl]oxy]methyl]-4-(4-fluorophenyl)-2,6-bis(1-methylethyl)-3-pyridinecarboxylic Acid Methyl Ester; Methyl 5-(tert-Butyldimethylsilyloxymethyl-2,6-diisopropyl-4-(4-fluorophenyl)-pyridine-3-carboxylate

Database IDs

• CAS Number: 334933-44-7
• PubChem SID: 164229338
• PubChem CID: 45039773

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.395618
• LogD (pH = 7.4): 7.455973
• Log P: 7.4568
• Molar Refractivity: 125.5288 cm^3
• Polarizability: 51.855186 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - M294411

Used in for preparation of substituted biphenyls as glucagon receptor antagonists.

REFERENCES

• Robl., et al.: J. Med. Chem., 34, 2804 (1991)