3-bromo-2,6-diiodo-5-methoxypyridine

• ChemBase ID: 29727
• Molecular Formular: C6H4BrI2NO
• Molecular Mass: 439.815
• Monoisotopic Mass: 438.75657175
• SMILES: c1(c(nc(c(c1)OC)I)I)Br
• Canonical SMILES: COc1cc(Br)c(nc1I)I
• InChI: InChI=1S/C6H4BrI2NO/c1-11-4-2-3(7)5(8)10-6(4)9/h2H,1H3
• InChIKey: GDIKLFGDHVQDIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,6-diiodo-5-methoxypyridine
• IUPAC Traditional name: 3-bromo-2,6-diiodo-5-methoxypyridine
• Synonyms: 3-Bromo-2,6-diiodo-5-methoxypyridine; 3-Bromo-2,6-diiodo-5-methoxypyridine

Database IDs

• CAS Number: 1040682-61-8
• MDL Number: MFCD10574980
• PubChem SID: 160993034
• PubChem CID: 26076350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2897189
• LogD (pH = 7.4): 3.2897189
• Log P: 3.2897189
• Molar Refractivity: 64.1283 cm^3
• Polarizability: 26.14919 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H4BrI2NO

DETAILS

Sigma Aldrich - ADE000432

Other Notes
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