8-iodo-2H,3H,4H-pyrano[3,2-c]pyridine

• ChemBase ID: 51536
• Molecular Formular: C8H8INO
• Molecular Mass: 261.05969
• Monoisotopic Mass: 260.96506188
• SMILES: n1cc(c2c(c1)CCCO2)I
• Canonical SMILES: Ic1cncc2c1OCCC2
• InChI: InChI=1S/C8H8INO/c9-7-5-10-4-6-2-1-3-11-8(6)7/h4-5H,1-3H2
• InChIKey: IFEMHUGKZZFBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-iodo-2H,3H,4H-pyrano[3,2-c]pyridine
• IUPAC Traditional name: 8-iodo-2H,3H,4H-pyrano[3,2-c]pyridine
• Synonyms: 8-Iodo-3,4-dihydro-2H-pyrano[3,2-c]pyridine; 8-Iodo-3,4-dihydro-2H-pyrano[3,2-c]pyridine

Database IDs

• CAS Number: 1222533-89-2
• MDL Number: MFCD15530246
• PubChem SID: 162056299
• PubChem CID: 46318064

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7961916
• LogD (pH = 7.4): 2.0075393
• Log P: 2.0113037
• Molar Refractivity: 51.6374 cm^3
• Polarizability: 20.069626 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 - ADE000003

Other Notes
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