N-(2-bromo-5-{[(tert-butyldimethylsilyl)oxy]methyl}pyridin-3-yl)-2,2-dimethylpropanamide

• ChemBase ID: 44859
• Molecular Formular: C17H29BrN2O2Si
• Molecular Mass: 401.41386
• Monoisotopic Mass: 400.11816671
• SMILES: c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)CO[Si](C(C)(C)C)(C)C
• Canonical SMILES: Brc1ncc(cc1NC(=O)C(C)(C)C)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C17H29BrN2O2Si/c1-16(2,3)15(21)20-13-9-12(10-19-14(13)18)11-22-23(7,8)17(4,5)6/h9-10H,11H2,1-8H3,(H,20,21)
• InChIKey: JWXIXHCQKKRIAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-5-{[(tert-butyldimethylsilyl)oxy]methyl}pyridin-3-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-bromo-5-{[(tert-butyldimethylsilyl)oxy]methyl}pyridin-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-(2-Bromo-5-((tert-butyldimethylsilyloxy)methyl)-pyridin-3-yl)pivalamide; N-(2-Bromo-5-((tert-butyldimethylsilyloxy)methyl)pyridin-3-yl)pivalamide; N-(2-Bromo-5-((tert-butyldimethylsilyloxy)methyl)pyridin-3-yl)pivalamide

Database IDs

• MDL Number: MFCD12401645
• PubChem SID: 162049622
• PubChem CID: 46737845

CALCULATED PROPERTIES

• Acid pKa: 11.678696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.133396
• LogD (pH = 7.4): 5.1333776
• Log P: 5.1334
• Molar Refractivity: 97.5955 cm^3
• Polarizability: 39.160854 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C17H29BrN2O2Si

DETAILS

Sigma Aldrich - ADE000647

Other Notes
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