5-bromo-3-[(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)methyl]-2-chloropyridine

• ChemBase ID: 44935
• Molecular Formular: C17H28BrClN2OSi
• Molecular Mass: 419.85952
• Monoisotopic Mass: 418.08427974
• SMILES: c1(cnc(c(c1)CN1CCC(C1)CO[Si](C(C)(C)C)(C)C)Cl)Br
• Canonical SMILES: Brc1cnc(c(c1)CN1CCC(C1)CO[Si](C(C)(C)C)(C)C)Cl
• InChI: InChI=1S/C17H28BrClN2OSi/c1-17(2,3)23(4,5)22-12-13-6-7-21(10-13)11-14-8-15(18)9-20-16(14)19/h8-9,13H,6-7,10-12H2,1-5H3
• InChIKey: XZWUVOOFVKMADR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-[(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)methyl]-2-chloropyridine
• IUPAC Traditional name: 5-bromo-3-[(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)methyl]-2-chloropyridine
• Synonyms: 5-Bromo-3-((3-((tert-butyldimethylsilyloxy)methyl) pyrrolidin-1-yl)methyl)-2-chloropyridine; 5-Bromo-3-((3-((tert-butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)methyl)-2-chloropyridine; 5-Bromo-3-((3-((tert-butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)methyl)-2-chloropyridine

Database IDs

• MDL Number: MFCD12922773
• PubChem SID: 162049698
• PubChem CID: 46737893

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.225083
• LogD (pH = 7.4): 4.405131
• Log P: 4.4917
• Molar Refractivity: 99.6233 cm^3
• Polarizability: 40.64151 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H28BrClN2OSi

DETAILS

Sigma Aldrich - ADE000712

Other Notes
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