Tyropanic Acid
Basic information
- CAS
27293-82-9- Standard SMILES
CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I- InChIKey
YMOXVLQZFAUUKI-UHFFFAOYSA-N- Molecular formula
- C15H18I3NO3
- Average molar mass
- 641.02 g/mol
- Monoisotopic mass
- 640.8421
Overview
Tyropanoate is a member of benzenes and a monocarboxylic acid.
Names & identifiers
- Preferred name
- Tyropanic Acid
- IUPAC
- 2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid
- English name
- 2-[3-(butyrylamino)-2,4,6-triiodobenzyl]butyric acid
- Molecular formula
- C15H18I3NO3
- Molecular weight
- 641.02
Names & synonyms
Tyropanoic acidTYROPANIC ACID27293-82-9Acidum tyropanoicum4F05V145YREINECS 248-389-82-[(3-butanamido-2,4,6-triiodophenyl)methyl]butanoic acidDTXSID5048269TYROPANOIC ACID [WHO-DD]2-(3-(Butyrylamino)-2,4,6-triiodobenzyl)butanoic acid2-((3-butanamido-2,4,6-triiodophenyl)methyl)butanoic acidRefChem:900814
Show more names
Tyropanoateα-Ethyl-2,4,6-triiodo-3-[(1-oxobutyl)amino]benzenepropanoic acidBenzenepropanoic acid, α-ethyl-2,4,6-triiodo-3-[(1-oxobutyl)amino]-
DTXCID00282442-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid2-[3-(BUTYRYLAMINO)-2,4,6-TRIIODOBENZYL]BUTYRIC ACID2-(3-Butyramido-2,4,6-triiodobenzyl)butanoic acidBilopacLumopaqueTyropaqueBenzenepropanoic acid, a-ethyl-2,4,6-triiodo-3-[(1-oxobutyl)amino]-
Database identifiers
- CAS
27293-82-9- PubChem CID
- 5611
- DTXSID
DTXSID5048269- ChEMBL
CHEMBL1201261- ChEBI
CHEBI:135862- UNII
- 4F05V145YR
- EC Number
- 248-389-8
- Nikkaji
- J308.471J
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 394
Experimental & physicochemical properties
Solubilityslightly water soluble
Boiling Point>187
Physicochemical properties
- Melting point
- 172 · 172-185.5 °C
- Boiling point
- 608.7 · 608.7±55.0 °C(Predicted)
- Density
- 2.143 · 2.143±0.06 g/cm3(Predicted)
- pka
- 4.53 · 4.53±0.19(Predicted)
- FDA UNII
- 4 F05V145YR · 4F05V145YR
- ATC code
- 8 AC09 · V08AC09
Chemistry & industry
Pharmacology
ATC Code
V - Various
QV - Various
Protein BindingLess than 5 %.
Pharmacodynamics
Tyropanoate sodium, also known as sodium tyropanoate, is a radiocontrast agent used in cholecystography (X-ray imagining and diagnosis of gallstones). This molecule contains three heavy iodine atoms which obstruct X-rays to produce a visible image. After injection, it is rapidly excreted into the bile.
Metabolism/MetabolitesConjugated with glucuronic acid in the liver.
Absorption, Distribution and Excretion
This triiodide is well absorbed by the small intestine and it is excreted in the bile within 2 h after oral administration. It has been found to be readily absorbed and show maximal radiographic definition at 10-12 h post ingestion, but this can occur as early as 4-6h.
Rapidly excreted into the bile and equally excreted in the urine and feces within 100h of ingestion.
Applications
UsesTyropanoic Acid acts as a cholecystographic agent that interferes with the binding of thyroid hormones.
Additional notes
DefinitionChEBI: Tyropanoate is a monocarboxylic acid and a member of benzenes.
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