MedKoo Cat#: 556347 | Name: CA+ HCl

Description:

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

CA4+ is a Cationic Iodinated Imaging Contrast Agent. CA+ is useful for Quantitative Computed Tomography of Ex Vivo Human Hip Cartilage. Contrast enhanced CT (CECT) using CA4+ reveals significantly greater agent uptake of CA4+ in articular cartilage compared to similar anionic or nonionic agents, and CA4+ uptake follows Donnan Equilibrium. The CA4+ CECT attenuation obtained from imaging ex vivo human hip cartilage correlates with the glycosaminoglycan (GAG) content, equilibrium modulus, and coefficient of friction: key indicators of cartilage functional performance and osteoarthritis stage. Finally, preliminary toxicity studies in a rat model show no adverse events and a pharmacokinetics study documents a peak plasma concentration at 30 minutes after dosing with the agent no longer present in vivo at 96 hours via excretion in the urine.

Chemical Structure

CA+ HCl
CA+ HCl
CAS#2111832-99-4 (HCl)

Theoretical Analysis

MedKoo Cat#: 556347

Name: CA+ HCl

CAS#: 2111832-99-4 (HCl)

Chemical Formula: C27H36Cl4I6N10O6

Exact Mass:

Molecular Weight: 1499.88

Elemental Analysis: C, 21.62; H, 2.42; Cl, 9.45; I, 50.77; N, 9.34; O, 6.40

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
2111832-99-4 (HCl) 1176290-42-8 (cation) 2111827-98-4 (TFA)
Synonym
CA+, CA plus; CA+ HCl; CA+ hydrochloride; CA+ tetrahydrochloride; CA+ chloride;
IUPAC/Chemical Name
5,5’-[Malonylbis(azanediyl)]bis[N1,N3-bis(2-aminoethyl)-2,4,6-triiodoisophthalamide tetrahydrochloride
InChi Key
YTKRPJCIYYPFPI-UHFFFAOYSA-N
InChi Code
InChI=1S/C27H32I6N10O6.4ClH/c28-16-12(24(46)38-5-1-34)18(30)22(19(31)13(16)25(47)39-6-2-35)42-10(44)9-11(45)43-23-20(32)14(26(48)40-7-3-36)17(29)15(21(23)33)27(49)41-8-4-37;;;;/h1-9,34-37H2,(H,38,46)(H,39,47)(H,40,48)(H,41,49)(H,42,44)(H,43,45);4*1H
SMILES Code
O=C(NC1=C(I)C(C(NCCN)=O)=C(I)C(C(NCCN)=O)=C1I)CC(NC2=C(I)C(C(NCCN)=O)=C(I)C(C(NCCN)=O)=C2I)=O.[H]Cl.[H]Cl.[H]Cl.[H]Cl
Appearance
To be determined
Purity
>90% (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
To be determined
Shelf Life
>2 years if stored properly
Drug Formulation
To be determined
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

Preparing Stock Solutions

The following data is based on the product molecular weight 1,499.88 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
Stewart RC, Patwa AN, Lusic H, Freedman JD, Wathier M, Snyder BD, Guermazi A, Grinstaff MW. Synthesis and Preclinical Characterization of a Cationic Iodinated Imaging Contrast Agent (CA4+) and Its Use for Quantitative Computed Tomography of Ex Vivo Human Hip Cartilage. J Med Chem. 2017 Jul 13;60(13):5543-5555. doi: 10.1021/acs.jmedchem.7b00234. Epub 2017 Jun 27. PMID: 28616978; PMCID: PMC6408935.