3,5-bis(2H3)acetamido-2,4,6-triiodobenzoic acid

• ChemBase ID: 159783
• Molecular Formular: C11H9I3N2O4
• Molecular Mass: 613.91357
• Monoisotopic Mass: 613.76965078
• SMILES: c1(c(c(c(c(c1I)NC(=O)C)I)NC(=O)C)I)C(=O)O
• Canonical SMILES: CC(=O)Nc1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I
• InChI: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
• InChIKey: YVPYQUNUQOZFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(^2H₃)acetamido-2,4,6-triiodobenzoic acid
• IUPAC Traditional name: 3,5-bis(^2H₃)acetamido-2,4,6-triiodobenzoic acid
• Synonyms: 3,5-Bis(acetyl-d6-amino)-2,4,6-triiodobenzoic Acid; 2,4,6-Triiodo-3,5-diacetamido-d6-benzoic Acid; Diatrizoic Acid-d6; Diatrizoate-d6; NSC 262168-d6; Odiston-d6; Urografin Acid-d6; Urogranoic Acid-d6; Urotrast-d6; Amidotrizoic Acid-d6

Database IDs

• PubChem SID: 162253918
• PubChem CID: 46780135

CALCULATED PROPERTIES

• Acid pKa: 2.16767
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.22589728
• LogD (pH = 7.4): -0.627878
• Log P: 2.8930829
• Molar Refractivity: 103.1277 cm^3
• Polarizability: 38.979454 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Tan Solid
• Melting Point: >260°C (dec.)

Safety Information

• Storage Condition: Amber Vial, -20C Freezer

DETAILS

Toronto Research Chemicals - A576802

Density gradient reagent for blood cell seperation. Diagnostic aid (radiopaque medium).

REFERENCES

• Kalmer, J.R., et al., J. Immunol. Methods, 110, 275 (1988)
• Wang, Y., et al.: Br. J. Radiol., 170, 1229 (1988)
• Wong, V., et al.: Eur. J. Pharmacol., 433, 135 (2001).