2-Iodohippuric Acid - ≥99%(T) , CAS No.147-58-0

CAS: 147-58-0 Cat. No.: I157449 Fórmula: C₉H₈INO₃ Peso molecular: 305.07 Beilstein Registry Number: 1877940 Número EC: 205-693-5

GRADE & PURITY ≥99%(T)

Synonyms

HY-W141890 | 2-[(2-iodophenyl)formamido]acetic acid | O-Iodohippuric acid | 2'-Iodohippuric Acid | 2-Iodohippuric acid | CHEBI:140408 | Tox21_111826_1 | D91155 | J-008368 | MFCD00002694 | IODOHIPPURATE [VANDF] | FT-0762272 | ortho-iodobenzoylglycine | SMR

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

HY-W141890 | 2-[(2-iodophenyl)formamido]acetic acid | O-Iodohippuric acid | 2'-Iodohippuric Acid | 2-Iodohippuric acid | CHEBI:140408 | Tox21_111826_1 | D91155 | J-008368 | MFCD00002694 | IODOHIPPURATE [VANDF] | FT-0762272 | ortho-iodobenzoylglycine | SMR

Especificaciones y pureza

≥99%(T)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%(T)

Nombres e identificadores

Pubchem Sid

488180843

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180843

Sonrisas canónicas

C1=CC=C(C(=C1)C(=O)NCC(=O)O)I

IUPAC Name

2-[(2-iodobenzoyl)amino]acetic acid

InChIKey

CORFWQGVBFFZHF-UHFFFAOYSA-N

INCHI

1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

Isómeros SMILES

C1=CC=C(C(=C1)C(=O)NCC(=O)O)I

WGK Alemania

3

Peso molecular

305.07

Beilstein

1877940

Reaxy-Rn

1877943

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1877943&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides - Hippuric acids and derivatives
• Direct Parent: Hippuric acids
• Alternative Parents: N-acyl-alpha amino acids 2-halobenzoic acids and derivatives Benzoyl derivatives Iodobenzenes Aryl iodides Vinylogous halides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organohalogen compound - Organoiodide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
• 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)

PAM Tchem Peptidyl-glycine alpha-amidating monooxygenase (90 Activities)

Discover Target: PAM

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 173 °C
• Peso molecular: 305.070 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 304.955 Da
• Monoisotopic Mass: 304.955 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 232.000
• 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

Preguntas frecuentes

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 147-58-0, the molecular formula is C9H8INO3, and the molecular weight is 305.07 g/mol. InChIKey CORFWQGVBFFZHF-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.