5-iodobenzene-1,3-diol

• ChemBase ID: 171696
• Molecular Formular: C6H5IO2
• Molecular Mass: 236.00717
• Monoisotopic Mass: 235.9334274
• SMILES: c1c(cc(cc1I)O)O
• Canonical SMILES: Oc1cc(O)cc(c1)I
• InChI: InChI=1S/C6H5IO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H
• InChIKey: PZDUQDUNYLFCCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodobenzene-1,3-diol
• IUPAC Traditional name: 5-iodobenzene-1,3-diol
• Synonyms: 1,3-Dihydroxy-5-iodobenzene; 3,5-Dihydroxyiodobenzene; 3,5-Dihydroxyphenyl Iodide; 5-Iodo-1,3-benzenediol; 5-Iodoresorcinol

Database IDs

• CAS Number: 64339-43-1
• PubChem SID: 164227606
• PubChem CID: 616755

CALCULATED PROPERTIES

• Acid pKa: 8.629815
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2947397
• LogD (pH = 7.4): 2.270316
• Log P: 2.2950597
• Molar Refractivity: 43.3823 cm^3
• Polarizability: 16.862965 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - I719490

Intermediate for the synthesis of glucuronide conjugates of trans-Resveratrol

REFERENCES

• Pavia, M., et al.: Bioorg. Med. Chem., 4, 659 (1996)