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

• ChemBase ID: 54508
• Molecular Formular: C8H8INO
• Molecular Mass: 261.05969
• Monoisotopic Mass: 260.96506188
• SMILES: c1(ccc2c(n1)CCCO2)I
• Canonical SMILES: Ic1ccc2c(n1)CCCO2
• InChI: InChI=1S/C8H8INO/c9-8-4-3-7-6(10-8)2-1-5-11-7/h3-4H,1-2,5H2
• InChIKey: AMAAXVSESBSGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18374079
• PubChem SID: 162059271
• PubChem CID: 50989463

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.91769
• LogD (pH = 7.4): 1.9178059
• Log P: 1.9178073
• Molar Refractivity: 50.9217 cm^3
• Polarizability: 20.137403 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): C8H8INO

DETAILS

Sigma Aldrich - ADE000008

Other Notes
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