Ácido Tiropanóico , CAS No.27293-82-9

CAS: 27293-82-9 Cat. No.: T346401 Fórmula: C₁₆H₂₀I₃NO₃ Peso molecular: 655.05 PubChem CID: 5611

Synonyms

EINECS 248-389-8 | Bilopac | ÁCIDO TIRÓPANOICO | Sal de sódio do ácido tiropanóico | Ácido hidrocinâmico, 3-butiramido-.alfa.-etil-2,4,6-triiodo- | Lumopaque | starbld0000838 | ÁCIDO TIRÓPANOICO [WHO-DD] | DTXSID5048269 | Tiropanoato de sódio(USAN | 2-[[3

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

EINECS 248-389-8 | Bilopac | ÁCIDO TIRÓPANOICO | Sal de sódio do ácido tiropanóico | Ácido hidrocinâmico, 3-butiramido-.alfa.-etil-2,4,6-triiodo- | Lumopaque | starbld0000838 | ÁCIDO TIRÓPANOICO [WHO-DD] | DTXSID5048269 | Tiropanoato de sódio(USAN | 2-[[3

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

Sorrisos canónicos

CCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I

IUPAC Name

2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid

InChIKey

YMOXVLQZFAUUKI-UHFFFAOYSA-N

INCHI

1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)

SMILES isoméricas

CCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I

PubChem CID

5611

Peso molecular

655.05

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Anilides N-arylamides Iodobenzenes Fatty amides Aryl iodides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Anilide - N-arylamide - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organoiodide - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 641.020 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 640.842 Da
• Monoisotopic Mass: 640.842 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 394.000
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 27293-82-9, the molecular formula is C16H20I3NO3, and the molecular weight is 655.05 g/mol. InChIKey YMOXVLQZFAUUKI-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.