3-iodopropane-1,2-diol

• ChemBase ID: 169733
• Molecular Formular: C3H7IO2
• Molecular Mass: 201.99095
• Monoisotopic Mass: 201.94907746
• SMILES: ICC(CO)O
• Canonical SMILES: OCC(CI)O
• InChI: InChI=1S/C3H7IO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
• InChIKey: GLJRUXJFSCIQFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodopropane-1,2-diol
• IUPAC Traditional name: glyceryl iodide
• Synonyms: 3-Iodo-1,2-propanediol; 1-Iodo-2,3-dihydroxypropane; 1-Iodo-2,3-propanediol; 3-Iodo-1,2-dihydroxypropane; Alival; DL-Glycerol Iodohydrin; Glycerol α-Iodohydrin; Glycerol α-Monoiodohydrin; Glyceryl Iodide; dl-1-Deoxy-1-iodoglycerol; Glyceryl Iodide

Database IDs

• CAS Number: 554-10-9
• PubChem SID: 162263865
• PubChem CID: 92127

CALCULATED PROPERTIES

• Acid pKa: 13.684643
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.024556642
• LogD (pH = 7.4): -0.024556864
• Log P: -0.02455664
• Molar Refractivity: 31.9533 cm^3
• Polarizability: 12.887728 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - G601495

Pharmaceutical compositions containing 3-Iodo-1,2-propanediol are effective in increasing the output of thin respiratory tract fluid and liquefying tenacious mucus in the bronchial tree.

REFERENCES

• Adams, J., et al.: Science, 254, 1161 (1991)
• Ashby, J., et al.: Mutation. Res., 257, 229 (1991)
• Fujii, K., et al.: Carcinogenesis, 12, 1409 (1991)