3,5-diamino-2,4,6-triiodobenzoic acid

• ChemBase ID: 166840
• Molecular Formular: C7H5I3N2O2
• Molecular Mass: 529.84021
• Monoisotopic Mass: 529.74852141
• SMILES: c1(c(c(c(c(c1I)N)I)N)I)C(=O)O
• Canonical SMILES: OC(=O)c1c(I)c(N)c(c(c1I)N)I
• InChI: InChI=1S/C7H5I3N2O2/c8-2-1(7(13)14)3(9)6(12)4(10)5(2)11/h11-12H2,(H,13,14)
• InChIKey: GOQCZMZLABPEME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diamino-2,4,6-triiodobenzoic acid
• IUPAC Traditional name: 3,5-diamino-2,4,6-triiodobenzoic acid
• Synonyms: 3,5-Diamino-2,4,6-triiodobenzoic Acid

Database IDs

• CAS Number: 5505-16-8
• PubChem SID: 162260973
• PubChem CID: 21680

CALCULATED PROPERTIES

• Acid pKa: 3.89869
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.127876
• LogD (pH = 7.4): -0.46732125
• Log P: 2.7598102
• Molar Refractivity: 82.8025 cm^3
• Polarizability: 31.519001 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - D416820

Metabolite of Diatrizoate with mutagenic and cytotoxic properties

REFERENCES

• Kalsch, W., et al.: Sci. Total Environ., 225, 143 (1999)
• Parkesh, R., et al.: Org. Biomol. Chem., 4, 3611 (1999)