3-(benzyloxy)-2-{3-[(tert-butyldimethylsilyl)oxy]prop-1-yn-1-yl}pyridine

• ChemBase ID: 51595
• Molecular Formular: C21H27NO2Si
• Molecular Mass: 353.53008
• Monoisotopic Mass: 353.18110564
• SMILES: c1cnc(c(c1)OCc1ccccc1)C#CCO[Si](C(C)(C)C)(C)C
• Canonical SMILES: C[Si](C(C)(C)C)(OCC#Cc1ncccc1OCc1ccccc1)C
• InChI: InChI=1S/C21H27NO2Si/c1-21(2,3)25(4,5)24-16-10-13-19-20(14-9-15-22-19)23-17-18-11-7-6-8-12-18/h6-9,11-12,14-15H,16-17H2,1-5H3
• InChIKey: XVXJKJUCWBOPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-2-{3-[(tert-butyldimethylsilyl)oxy]prop-1-yn-1-yl}pyridine
• IUPAC Traditional name: 3-(benzyloxy)-2-{3-[(tert-butyldimethylsilyl)oxy]prop-1-yn-1-yl}pyridine
• Synonyms: 3-(Benzyloxy)-2-(3-((tert-butyldimethylsilyl)oxy)prop-1-yn-1-yl)pyridine; 3-(Benzyloxy)-2-(3-((tert-butyldimethylsilyl)oxy)-prop-1-yn-1-yl)pyridine; 3-(Benzyloxy)-2-(3-((tert-butyldimethylsilyl)oxy)prop-1-yn-1-yl)pyridine

Database IDs

• CAS Number: 1228666-14-5
• MDL Number: MFCD16628228
• PubChem SID: 162056358
• PubChem CID: 49761580

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.984634
• LogD (pH = 7.4): 4.988451
• Log P: 4.9885
• Molar Refractivity: 96.9008 cm^3
• Polarizability: 40.645725 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H27NO2Si

DETAILS

Sigma Aldrich - ADE000137

Other Notes
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