6,8-diiodo-2H,3H,4H-pyrano[3,2-b]pyridine

• ChemBase ID: 51539
• Molecular Formular: C8H7I2NO
• Molecular Mass: 386.95622
• Monoisotopic Mass: 386.86170985
• SMILES: c1c(nc2c(c1I)OCCC2)I
• Canonical SMILES: Ic1cc(I)c2c(n1)CCCO2
• InChI: InChI=1S/C8H7I2NO/c9-5-4-7(10)11-6-2-1-3-12-8(5)6/h4H,1-3H2
• InChIKey: TXCMSZYABRJNDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-diiodo-2H,3H,4H-pyrano[3,2-b]pyridine
• IUPAC Traditional name: 6,8-diiodo-2H,3H,4H-pyrano[3,2-b]pyridine
• Synonyms: 6,8-Diiodo-3,4-dihydro-2H-pyrano[3,2-b]pyridine; 6,8-Diiodo-3,4-dihydro-2H-pyrano[3,2-b]pyridine

Database IDs

• CAS Number: 1222533-94-9
• MDL Number: MFCD16628203
• PubChem SID: 162056302
• PubChem CID: 49761550

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8467417
• LogD (pH = 7.4): 2.8467517
• Log P: 2.846752
• Molar Refractivity: 64.2842 cm^3
• Polarizability: 25.645916 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H7I2NO

DETAILS

Sigma Aldrich - ADE000006

Other Notes
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