4-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-3-iodopyridine

• ChemBase ID: 50528
• Molecular Formular: C16H27IN2OSi
• Molecular Mass: 418.38835
• Monoisotopic Mass: 418.09373803
• SMILES: c1cncc(c1N1CC(CC1)CO[Si](C(C)(C)C)(C)C)I
• Canonical SMILES: Ic1cnccc1N1CCC(C1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C16H27IN2OSi/c1-16(2,3)21(4,5)20-12-13-7-9-19(11-13)15-6-8-18-10-14(15)17/h6,8,10,13H,7,9,11-12H2,1-5H3
• InChIKey: OQDLUWCIEIGPID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-3-iodopyridine
• IUPAC Traditional name: 4-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-3-iodopyridine
• Synonyms: 4-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-3-iodopyridine; 4-(3-((tert-Butyldimethylsilyloxy)methyl)-pyrrolidin-1-yl)-3-iodopyridine; 4-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-3-iodopyridine

Database IDs

• CAS Number: 1203498-95-6
• MDL Number: MFCD13176628
• PubChem SID: 162055291
• PubChem CID: 46737886

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2052681
• LogD (pH = 7.4): 4.0004263
• Log P: 4.1793
• Molar Refractivity: 95.3828 cm^3
• Polarizability: 38.775906 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 - ADE000704

Other Notes
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