6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoro-3-iodopyridine

• ChemBase ID: 51611
• Molecular Formular: C16H26FIN2OSi
• Molecular Mass: 436.3788132
• Monoisotopic Mass: 436.08431621
• SMILES: c1(c(nc(cc1)N1CCC(C1)CO[Si](C(C)(C)C)(C)C)F)I
• Canonical SMILES: Ic1ccc(nc1F)N1CCC(C1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C16H26FIN2OSi/c1-16(2,3)22(4,5)21-11-12-8-9-20(10-12)14-7-6-13(18)15(17)19-14/h6-7,12H,8-11H2,1-5H3
• InChIKey: BOBPDZBTGFXOLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoro-3-iodopyridine
• IUPAC Traditional name: 6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoro-3-iodopyridine
• Synonyms: 6-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoro-3-iodopyridine; 6-(3-((tert-Butyldimethylsilyloxy)methyl)-pyrrolidin-1-yl)-2-fluoro-3-iodopyridine; 6-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoro-3-iodopyridine

Database IDs

• CAS Number: 1228666-57-6
• MDL Number: MFCD15530283
• PubChem SID: 162056374
• PubChem CID: 46318148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4746
• LogD (pH = 7.4): 5.4746
• Log P: 5.4746
• Molar Refractivity: 96.9274 cm^3
• Polarizability: 38.565617 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H26FIN2OSi

DETAILS

Sigma Aldrich - ADE000800

Other Notes
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