2-bromo-4-iodo-3-methoxypyridine

• ChemBase ID: 54530
• Molecular Formular: C6H5BrINO
• Molecular Mass: 313.91847
• Monoisotopic Mass: 312.85992379
• SMILES: c1cnc(c(c1I)OC)Br
• Canonical SMILES: COc1c(I)ccnc1Br
• InChI: InChI=1S/C6H5BrINO/c1-10-5-4(8)2-3-9-6(5)7/h2-3H,1H3
• InChIKey: HJWJXVDTEVLSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-iodo-3-methoxypyridine
• IUPAC Traditional name: 2-bromo-4-iodo-3-methoxypyridine
• Synonyms: 2-Bromo-4-iodo-3-methoxypyridine; 2-Bromo-4-iodo-3-methoxypyridine

Database IDs

• CAS Number: 1261365-82-5
• MDL Number: MFCD18374104
• PubChem SID: 162059293
• PubChem CID: 50989200

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5011194
• LogD (pH = 7.4): 2.5011213
• Log P: 2.5011213
• Molar Refractivity: 52.1918 cm^3
• Polarizability: 20.435251 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): C6H5BrINO

DETAILS

Sigma Aldrich - ADE000177

Other Notes
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