tert-butyl 2-iodo-6-[2-(trimethylsilyl)ethynyl]pyridin-3-yl carbonate

• ChemBase ID: 33010
• Molecular Formular: C15H20INO3Si
• Molecular Mass: 417.31417
• Monoisotopic Mass: 417.02571804
• SMILES: c1c(nc(c(c1)OC(=O)OC(C)(C)C)I)C#C[Si](C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Oc1ccc(nc1I)C#C[Si](C)(C)C
• InChI: InChI=1S/C15H20INO3Si/c1-15(2,3)20-14(18)19-12-8-7-11(17-13(12)16)9-10-21(4,5)6/h7-8H,1-6H3
• InChIKey: GQCXQIDDGFOWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-iodo-6-[2-(trimethylsilyl)ethynyl]pyridin-3-yl carbonate
• IUPAC Traditional name: tert-butyl 2-iodo-6-[2-(trimethylsilyl)ethynyl]pyridin-3-yl carbonate
• Synonyms: tert-Butyl 2-iodo-6-((trimethylsilyl)ethynyl)pyridin-3-yl carbonate; tert-Butyl 2-iodo-6-((trimethylsilyl)ethynyl)-pyridin-3-yl carbonate; tert-Butyl 2-iodo-6-((trimethylsilyl)ethynyl)pyridin-3-yl carbonate

Database IDs

• MDL Number: MFCD12026760
• PubChem SID: 160996317
• PubChem CID: 46736878

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2787995
• LogD (pH = 7.4): 5.2788
• Log P: 5.2788
• Molar Refractivity: 83.3979 cm^3
• Polarizability: 36.379665 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H20INO3Si

DETAILS

Sigma Aldrich - ADE000622

Other Notes
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