{6-iodo-2H,3H,4H-pyrano[3,2-b]pyridin-8-yl}methanol

• ChemBase ID: 65512
• Molecular Formular: C9H10INO2
• Molecular Mass: 291.08567
• Monoisotopic Mass: 290.97562657
• SMILES: c1c(nc2c(c1CO)OCCC2)I
• Canonical SMILES: OCc1cc(I)nc2c1OCCC2
• InChI: InChI=1S/C9H10INO2/c10-8-4-6(5-12)9-7(11-8)2-1-3-13-9/h4,12H,1-3,5H2
• InChIKey: ZFAPERIRUSRQTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-iodo-2H,3H,4H-pyrano[3,2-b]pyridin-8-yl}methanol
• IUPAC Traditional name: {6-iodo-2H,3H,4H-pyrano[3,2-b]pyridin-8-yl}methanol
• Synonyms: (6-Iodo-3,4-dihydro-2H-pyrano-[3,2-b]pyridin-8-yl)methanol; (6-Iodo-3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-yl)methanol

Database IDs

• MDL Number: MFCD20487126
• PubChem SID: 162031251
• PubChem CID: 71299038

CALCULATED PROPERTIES

• Acid pKa: 14.438732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1503676
• LogD (pH = 7.4): 1.1504564
• Log P: 1.1504576
• Molar Refractivity: 57.7376 cm^3
• Polarizability: 22.646812 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false