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MedKoo Cat#: 317599 | Name: Diatrizoate
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Description:

WARNING: This product is for research use only, not for human or veterinary use.

Diatrizoic acid (or its anionic form, diatrizoate), also known as amidotrizoic acid, or 3,5-diacetamido-2,4,6-triiodobenzoic acid, is a radiocontrast agent containing iodine. Trade names include Hypaque, Gastrografin and Urografin, the latter being a combination of the sodium and meglumine salts. Diatrizoate is considered a high-osmolality contrast agent.

Chemical Structure

Diatrizoate
CAS#117-96-4 (free acid)

Theoretical Analysis

MedKoo Cat#: 317599

Name: Diatrizoate

CAS#: 117-96-4 (free acid)

Chemical Formula: C11H9I3N2O4

Exact Mass: 613.7696

Molecular Weight: 613.91

Elemental Analysis: C, 21.52; H, 1.48; I, 62.01; N, 4.56; O, 10.42

Price and Availability

Size Price Availability Quantity
100mg USD 90.00 Ready to ship
500mg USD 150.00 Ready to ship
1g USD 250.00 Ready to ship
2g USD 350.00 Ready to ship
5g USD 450.00 Ready to ship
10g USD 650.00 Ready to ship
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Related CAS #
117-96-4 (free acid) 737-31-5 (sodium) 131-49-7 (meglumine) 50978-11-5 (Dihydrate)
Synonym
Diatrizoic acid; Amidotrizoic acid; Amidotrizoate; Diatrizoate; Odiston; Urografin acid; Hypaque; Gastrografin; Urografin; NSC262168; NSC 262168; NSC-262168;
IUPAC/Chemical Name
3,5-diacetamido-2,4,6-triiodobenzoic acid
InChi Key
YVPYQUNUQOZFHG-UHFFFAOYSA-N
InChi Code
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)
SMILES Code
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I
Appearance
White to off-white solid powder.
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
Soluble in DMSO, not in water
Shelf Life
>2 years if stored properly
Drug Formulation
This drug may be formulated in DMSO
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info
Certificate of Analysis
View CoA: current batch, Lot# T7C12I04
Safety Data Sheet (SDS)
View Safety Data Sheet (SDS)
Instruction
View handling instruction

Preparing Stock Solutions

The following data is based on the product molecular weight 613.91 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
1: Li CH, Kuo TR, Su HJ, Lai WY, Yang PC, Chen JS, Wang DY, Wu YC, Chen CC. Fluorescence-Guided Probes of Aptamer-Targeted Gold Nanoparticles with Computed Tomography Imaging Accesses for in Vivo Tumor Resection. Sci Rep. 2015 Oct 28;5:15675. doi: 10.1038/srep15675. PubMed PMID: 26507179; PubMed Central PMCID: PMC4623475. 2: Kleywegt S, Pileggi V, Lam YM, Elises A, Puddicomb A, Purba G, Di Caro J, Fletcher T. The contribution of pharmaceutically active compounds from healthcare facilities to a receiving sewage treatment plant in Canada. Environ Toxicol Chem. 2015 Jun 22. doi: 10.1002/etc.3124. [Epub ahead of print] PubMed PMID: 26099555. 3: Zemann M, Wolf L, Grimmeisen F, Tiehm A, Klinger J, Hötzl H, Goldscheider N. Tracking changing X-ray contrast media application to an urban-influenced karst aquifer in the Wadi Shueib, Jordan. Environ Pollut. 2015 Mar;198:133-43. doi: 10.1016/j.envpol.2014.11.033. Epub 2015 Jan 13. PubMed PMID: 25594842. 4: Fucke K, McIntyre GJ, Lemée-Cailleau MH, Wilkinson C, Edwards AJ, Howard JA, Steed JW. Insights into the crystallisation process from anhydrous, hydrated and solvated crystal forms of diatrizoic acid. Chemistry. 2015 Jan 12;21(3):1036-47. doi: 10.1002/chem.201404693. Epub 2014 Nov 4. PubMed PMID: 25370384. 5: Echeverría S, Borrull F, Pocurull E, Fontanals N. Pressurized liquid extraction and liquid chromatography-tandem mass spectrometry applied to determine iodinated X-ray contrast media in sewage sludge. Anal Chim Acta. 2014 Sep 24;844:75-9. doi: 10.1016/j.aca.2014.05.055. Epub 2014 Jun 4. PubMed PMID: 25172819. 6: Zemann M, Wolf L, Pöschko A, Schmidt N, Sawarieh A, Seder N, Tiehm A, Hötzl H, Goldscheider N. Sources and processes affecting the spatio-temporal distribution of pharmaceuticals and X-ray contrast media in the water resources of the Lower Jordan Valley, Jordan. Sci Total Environ. 2014 Aug 1;488-489:100-14. doi: 10.1016/j.scitotenv.2014.04.063. Epub 2014 May 11. PubMed PMID: 24821436. 7: Rastogi T, Leder C, Kümmerer K. Qualitative environmental risk assessment of photolytic transformation products of iodinated X-ray contrast agent diatrizoic acid. Sci Total Environ. 2014 Jun 1;482-483:378-88. doi: 10.1016/j.scitotenv.2014.02.139. Epub 2014 Mar 22. PubMed PMID: 24662206. 8: Ens W, Senner F, Gygax B, Schlotterbeck G. Development, validation, and application of a novel LC-MS/MS trace analysis method for the simultaneous quantification of seven iodinated X-ray contrast media and three artificial sweeteners in surface, ground, and drinking water. Anal Bioanal Chem. 2014 May;406(12):2789-98. doi: 10.1007/s00216-014-7712-0. Epub 2014 Mar 4. PubMed PMID: 24590107. 9: Echeverría S, Borrull F, Fontanals N, Pocurull E. Determination of iodinated X-ray contrast media in sewage by solid-phase extraction and liquid chromatography tandem mass spectrometry. Talanta. 2013 Nov 15;116:931-6. doi: 10.1016/j.talanta.2013.07.080. Epub 2013 Aug 9. PubMed PMID: 24148497. 10: Fucke K, Howard JA, Steed JW. Overcoming the solvation shell during the crystallisation of diatrizoic acid from dimethylsulfoxide. Chem Commun (Camb). 2012 Dec 25;48(99):12065-7. doi: 10.1039/c2cc35995b. Epub 2012 Nov 8. PubMed PMID: 23139933.

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