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

• ChemBase ID: 50527
• Molecular Formular: C16H27IN2OSi
• Molecular Mass: 418.38835
• Monoisotopic Mass: 418.09373803
• SMILES: c1cnc(c(c1)I)N1CCC(C1)CO[Si](C(C)(C)C)(C)C
• Canonical SMILES: Ic1cccnc1N1CCC(C1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C16H27IN2OSi/c1-16(2,3)21(4,5)20-12-13-8-10-19(11-13)15-14(17)7-6-9-18-15/h6-7,9,13H,8,10-12H2,1-5H3
• InChIKey: OALKZIZCBSLQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13176627
• PubChem SID: 162055290
• PubChem CID: 46737885

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7858763
• LogD (pH = 7.4): 4.876607
• Log P: 4.8779
• Molar Refractivity: 95.6963 cm^3
• Polarizability: 38.780354 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H27IN2OSi

DETAILS

Sigma Aldrich - ADE000703

Other Notes
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