5-bromo-2-{[(tert-butyldimethylsilyl)oxy]methyl}-3-methoxypyridine

• ChemBase ID: 32507
• Molecular Formular: C13H22BrNO2Si
• Molecular Mass: 332.30878
• Monoisotopic Mass: 331.06031748
• SMILES: c1(cnc(c(c1)OC)CO[Si](C(C)(C)C)(C)C)Br
• Canonical SMILES: COc1cc(Br)cnc1CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C13H22BrNO2Si/c1-13(2,3)18(5,6)17-9-11-12(16-4)7-10(14)8-15-11/h7-8H,9H2,1-6H3
• InChIKey: YVIAJFISQPPERO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1138443-85-2
• MDL Number: MFCD11857653
• PubChem SID: 160995814
• PubChem CID: 46736753

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4522097
• LogD (pH = 7.4): 3.4522989
• Log P: 3.4523
• Molar Refractivity: 74.1289 cm^3
• Polarizability: 31.246845 Å^3
• Polar Surface Area: 31.35 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): C13H22BrNO2Si

DETAILS

Sigma Aldrich - ADE000515

Other Notes
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