2,5-diiodo-3-methoxypyridine

• ChemBase ID: 32558
• Molecular Formular: C6H5I2NO
• Molecular Mass: 360.91894
• Monoisotopic Mass: 360.84605979
• SMILES: c1(cnc(c(c1)OC)I)I
• Canonical SMILES: COc1cc(I)cnc1I
• InChI: InChI=1S/C6H5I2NO/c1-10-5-2-4(7)3-9-6(5)8/h2-3H,1H3
• InChIKey: KRNCVHSAISYIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diiodo-3-methoxypyridine
• IUPAC Traditional name: 2,5-diiodo-3-methoxypyridine
• Synonyms: 2,5-Diiodo-3-methoxypyridine; 2,5-Diiodo-3-methoxypyridine

Database IDs

• CAS Number: 1138444-33-3
• MDL Number: MFCD11857704
• PubChem SID: 160995865
• PubChem CID: 46736796

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.488378
• LogD (pH = 7.4): 2.4883788
• Log P: 2.4883788
• Molar Refractivity: 56.7974 cm^3
• Polarizability: 22.852222 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): C6H5I2NO

DETAILS

Sigma Aldrich - ADE000564

Other Notes
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