5-Amino-2,4,6-triiodoisophthalic Acid - ≥96% , CAS No.35453-19-1

CAS: 35453-19-1 Cat. No.: A151465 Molecular Weight: 558.84 Beilstein Registry Number: 14(4)1903 EC Number: 252-575-4

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488194155
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194155
• Canonical Smiles: C1(=C(C(=C(C(=C1I)N)I)C(=O)O)I)C(=O)O
• IUPAC Name: 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
• InChIKey: JEZJSNULLBSYHV-UHFFFAOYSA-N
• INCHI: 1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)
• Isomeric SMILES: C1(=C(C(=C(C(=C1I)N)I)C(=O)O)I)C(=O)O
• WGK Germany: 3
• Molecular Weight: 558.84
• Beilstein: 14(4)1903
• Reaxy-Rn: 3374215
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3374215&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 M-phthalic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives
• Direct Parent: M-phthalic acid and derivatives
• Alternative Parents: 2-halobenzoic acids 4-halobenzoic acids Aminobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Aniline and substituted anilines Benzoyl derivatives Iodobenzenes Aryl iodides Dicarboxylic acids and derivatives Vinylogous halides Amino acids Organic oxides Organoiodides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta_phthalic_acid - Aminobenzoic acid - Aminobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - 4-halobenzoic acid - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Aniline or substituted anilines - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Dicarboxylic acid or derivatives - Vinylogous halide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Primary amine - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Amine - Organopnictogen compound - Organic nitrogen compound - Organoiodide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.
• 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

Chemical and Physical Properties

• Solubility: Solubility DMSO, Methanol
• Sensitivity: Light & moisture sensitive
• Melt Point(°C): 270 °C
• Molecular Weight: 558.830 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 558.727 Da
• Monoisotopic Mass: 558.727 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 286.000
• 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

References

1. Qiuhui Hu, Bo Zhang, Huiming Ren, Xiaoxuan Zhou, Chengbin He, Youqing Shen, Zhuxian Zhou, Hongjie Hu.  (2023)  Supramolecular metal-organic frameworks as host-guest nanoplatforms for versatile and customizable biomedical applications.  Acta Biomaterialia,      [PMID:37482147] [10.1016/j.actbio.2023.07.026]

2. Ming Gong, Zhong Wei, Xiaoqiang Cui.  (2022)  Asymmetric Embedded Benzene Ring in Graphite Carbon Nitride Enhanced Photocatalytic Hydrogen Evolution in Visible Light.  NANO,      [PMID:] [10.1142/S1793292022500990]