Iothalamic acid - Moligand™,≥95% , CAS No.2276-90-6

CAS: 2276-90-6 Cat. No.: I276498 Molecular Weight: 613.91 EC Number: 218-897-4

GRADE & PURITY Moligand™, ≥95%

Synonyms

Acide iotalamique [INN-French] | SCHEMBL38419 | Acido iotalamico (INN-Spanish) | iotalamic acid | Iothalamic acid (USAN:USP) | BENZOIC ACID, 3-(ACETYLAMINO)-2,4,6-TRIIODO-5-((METHYLAMINO)CARBONYL | UNII-16CHD79MIX | BCP13316 | HMS3264D13 | AC-7611 | Iotal

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Acide iotalamique [INN-French] | SCHEMBL38419 | Acido iotalamico (INN-Spanish) | iotalamic acid | Iothalamic acid (USAN:USP) | BENZOIC ACID, 3-(ACETYLAMINO)-2, 4, 6-TRIIODO-5-((METHYLAMINO)CARBONYL | UNII-16CHD79MIX | BCP13316 | HMS3264D13 | AC-7611 | Iotal

Specifications & Purity

Moligand™, ≥95%

Biochemical and Physiological Mechanisms

Contrast medium in diagnostic radiology.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I
• IUPAC Name: 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
• InChIKey: UXIGWFXRQKWHHA-UHFFFAOYSA-N
• INCHI: 1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)
• Isomeric SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I
• Molecular Weight: 613.91
• Reaxy-Rn: 2819123
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2819123&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: P-haloacetanilides O-haloacetanilides 2-halobenzoic acids 4-halobenzoic acids Halobenzoic acids N-acetylarylamines Benzoic acids Benzamides 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Iodobenzenes Aryl iodides Vinylogous halides Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organoiodides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - O-haloacetanilide - P-haloacetanilide - Haloacetanilide - Acetanilide - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid - N-acetylarylamine - Benzamide - Benzoic acid - Anilide - 1-carboxy-2-haloaromatic compound - Benzoyl - N-arylamide - Halobenzene - Iodobenzene - Aryl iodide - Aryl halide - Vinylogous halide - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organoiodide - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Plasma (328 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 613.910 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 613.77 Da
• Monoisotopic Mass: 613.77 Da
• Topological Polar Surface Area: 95.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 420.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1