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

• ChemBase ID: 50586
• Molecular Formular: C16H26ClIN2OSi
• Molecular Mass: 452.83341
• Monoisotopic Mass: 452.05476567
• SMILES: c1(cnc(c(c1)I)Cl)N1CC(CC1)CO[Si](C(C)(C)C)(C)C
• Canonical SMILES: Clc1ncc(cc1I)N1CCC(C1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C16H26ClIN2OSi/c1-16(2,3)22(4,5)21-11-12-6-7-20(10-12)13-8-14(18)15(17)19-9-13/h8-9,12H,6-7,10-11H2,1-5H3
• InChIKey: LHQXTKWGOAUMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-chloro-3-iodopyridine
• IUPAC Traditional name: 5-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-chloro-3-iodopyridine
• Synonyms: 5-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-chloro-3-iodopyridine; 5-(3-((tert-Butyldimethylsilyloxy)methyl)-pyrrolidin-1-yl)-2-chloro-3-iodopyridine; 5-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-chloro-3-iodopyridine

Database IDs

• CAS Number: 1203499-04-0
• MDL Number: MFCD13563065
• PubChem SID: 162055349
• PubChem CID: 46318130

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.067999
• LogD (pH = 7.4): 5.068
• Log P: 5.068
• Molar Refractivity: 101.2489 cm^3
• Polarizability: 40.78346 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): C16H26ClIN2OSi

DETAILS

Sigma Aldrich - ADE000778

Other Notes
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