ethyl 5-hydroxy-6-iodopyridine-3-carboxylate

• ChemBase ID: 291962
• Molecular Formular: C8H8INO3
• Molecular Mass: 293.05849
• Monoisotopic Mass: 292.95489112
• SMILES: CCOC(=O)c1cc(O)c(I)nc1
• Canonical SMILES: CCOC(=O)c1cnc(c(c1)O)I
• InChI: InChI=1S/C8H8INO3/c1-2-13-8(12)5-3-6(11)7(9)10-4-5/h3-4,11H,2H2,1H3
• InChIKey: VNFFJHCJAGKQBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-6-iodopyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxy-6-iodopyridine-3-carboxylate
• Synonyms: Ethyl 5-hydroxy-6-iodonicotinate

Database IDs

• CAS Number: 59288-40-3
• MDL Number: MFCD13688989
• PubChem SID: 180677493
• PubChem CID: 23264453

CALCULATED PROPERTIES

• Acid pKa: 7.176108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7649859
• LogD (pH = 7.4): 1.3638688
• Log P: 1.773825
• Molar Refractivity: 55.7265 cm^3
• Polarizability: 21.796503 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%