6-iodo-2H,3H,4H-pyrano[3,2-b]pyridin-8-ol

• ChemBase ID: 65513
• Molecular Formular: C8H8INO2
• Molecular Mass: 277.05909
• Monoisotopic Mass: 276.9599765
• SMILES: c1c(nc2c(c1O)OCCC2)I
• Canonical SMILES: Ic1cc(O)c2c(n1)CCCO2
• InChI: InChI=1S/C8H8INO2/c9-7-4-6(11)8-5(10-7)2-1-3-12-8/h4H,1-3H2,(H,10,11)
• InChIKey: NSELKNWUDPHKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-2H,3H,4H-pyrano[3,2-b]pyridin-8-ol
• IUPAC Traditional name: 6-iodo-2H,3H,4H-pyrano[3,2-b]pyridin-8-ol
• Synonyms: 6-Iodo-3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-ol

Database IDs

• MDL Number: MFCD20487127
• PubChem SID: 162031252
• PubChem CID: 71299039

CALCULATED PROPERTIES

• Acid pKa: 10.059954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6142194
• LogD (pH = 7.4): 1.6133116
• Log P: 1.6142421
• Molar Refractivity: 52.9026 cm^3
• Polarizability: 20.8439 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false