3-(benzyloxy)-2-bromo-6-iodopyridine

• ChemBase ID: 51616
• Molecular Formular: C12H9BrINO
• Molecular Mass: 390.01443
• Monoisotopic Mass: 388.89122391
• SMILES: c1c(nc(c(c1)OCc1ccccc1)Br)I
• Canonical SMILES: Ic1ccc(c(n1)Br)OCc1ccccc1
• InChI: InChI=1S/C12H9BrINO/c13-12-10(6-7-11(14)15-12)16-8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: XWBRJJUIQFHRCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-2-bromo-6-iodopyridine
• IUPAC Traditional name: 3-(benzyloxy)-2-bromo-6-iodopyridine
• Synonyms: 3-(Benzyloxy)-2-bromo-6-iodopyridine; 3-(Benzyloxy)-2-bromo-6-iodopyridine

Database IDs

• CAS Number: 443307-26-4
• MDL Number: MFCD15530288
• PubChem SID: 162056379
• PubChem CID: 11025563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.258182
• LogD (pH = 7.4): 4.258182
• Log P: 4.258182
• Molar Refractivity: 76.5125 cm^3
• Polarizability: 29.740356 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H9BrINO

DETAILS

Sigma Aldrich - ADE000805

Other Notes
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