2-bromo-4,6-diiodo-3-methoxypyridine

• ChemBase ID: 50965
• Molecular Formular: C6H4BrI2NO
• Molecular Mass: 439.815
• Monoisotopic Mass: 438.75657175
• SMILES: n1c(c(c(cc1I)I)OC)Br
• Canonical SMILES: COc1c(I)cc(nc1Br)I
• InChI: InChI=1S/C6H4BrI2NO/c1-11-5-3(8)2-4(9)10-6(5)7/h2H,1H3
• InChIKey: JYOGYLZOYDLAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,6-diiodo-3-methoxypyridine
• IUPAC Traditional name: 2-bromo-4,6-diiodo-3-methoxypyridine
• Synonyms: 2-Bromo-4,6-diiodo-3-methoxypyridine

Database IDs

• MDL Number: MFCD14584791
• PubChem SID: 162055728
• PubChem CID: 50853142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4626534
• LogD (pH = 7.4): 3.4626534
• Log P: 3.4626534
• Molar Refractivity: 65.2624 cm^3
• Polarizability: 26.117987 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%