α-Ethyl-3-hydroxy-2,4,6-triiodohydrocinnamic acid - ≥97% , CAS No.96-84-4

CAS: 96-84-4 Cat. No.: E469915 Peso molecular: 571.92 Número EC: 625-411-8

GRADE & PURITY ≥97%

Synonyms

.ALPHA.-ETHYL-3-HYDROXY-2,4,6-TRIIODOHYDROCINNAMIC ACID | Acido iofenoico [INN-Spanish] | FT-0746953 | 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid | Acidum iophenoicum | CAS-96-84-4 | Acido iofenoico | NCGC00160625-02 | Triiodoethionic acid | A

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Descripción general

α-Ethyl-3-hydroxy-2,4,6-triiodohydrocinnamic acid (Iophenoxic acid ) is an organic, iodine-containing compound. Iophenoxic acid is an iodinated radiocontrast agent, its clinical use has been withdrawn due to its exceptionally long half-life in the body, since it has high-affinity binding to human serum albumin (HSA). Structural basis of its interaction with HSA has been evaluated.

Purpose

α-Ethyl-3-hydroxy-2,4,6-triiodohydrocinnamic acid (iophenoxic acid ) was used as marker in “bait acceptance” studies conducted on various animal species. It was used in the direct quantitation of iophenoxic acid in porcine serum samples by a liquid chromatographic-electrospray ionization mass spectrometric technique.

Specifications

Sinónimos

.ALPHA.-ETHYL-3-HYDROXY-2, 4, 6-TRIIODOHYDROCINNAMIC ACID | Acido iofenoico [INN-Spanish] | FT-0746953 | 2-[(3-hydroxy-2, 4, 6-triiodophenyl)methyl]butanoic acid | Acidum iophenoicum | CAS-96-84-4 | Acido iofenoico | NCGC00160625-02 | Triiodoethionic acid | A

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCC(CC1=C(C(=C(C=C1I)I)O)I)C(=O)O
• IUPAC Name: 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid
• InChIKey: GOIQOQCNFWYSTQ-UHFFFAOYSA-N
• INCHI: 1S/C11H11I3O3/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5,15H,2-3H2,1H3,(H,16,17)
• Isómeros SMILES: CCC(CC1=C(C(=C(C=C1I)I)O)I)C(=O)O
• WGK Alemania: 3
• RTECS: MW5280000
• Peso molecular: 571.92
• Reaxy-Rn: 2868146
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2868146&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: P-iodophenols O-iodophenols Iodobenzenes Aryl iodides Monocarboxylic acids and derivatives Carboxylic acids Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - 4-iodophenol - 4-halophenol - 2-halophenol - 2-iodophenol - Phenol - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organoiodide - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Luciferin 4-monooxygenase (66902 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: light & Moisture sensitive
• Punto de fusión (°C): 146-148 °C (lit.)
• Peso molecular: 571.920 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 571.784 Da
• Monoisotopic Mass: 571.784 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 275.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1