5-Amino-N,N’-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide - ≥97% , CAS No.76801-93-9

CAS: 76801-93-9 Cat. No.: A189203 Peso molecular: 705.02 Número EC: 474-080-4

GRADE & PURITY ≥97%

Synonyms

5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide | KAEGSAWWVYMWIQ-UHFFFAOYSA-N | 5-Amino-2,4,6-triiodo-N,N'-bis(2,3-dihydroxypropyl)isophthalamide | 5-amino-2,4,6-triiodo-N,N'-bis(2,3-dihydroxypropyl)-isophthalamide | DTXSID

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

5-amino-1-N, 3-N-bis(2, 3-dihydroxypropyl)-2, 4, 6-triiodobenzene-1, 3-dicarboxamide | KAEGSAWWVYMWIQ-UHFFFAOYSA-N | 5-Amino-2, 4, 6-triiodo-N, N'-bis(2, 3-dihydroxypropyl)isophthalamide | 5-amino-2, 4, 6-triiodo-N, N'-bis(2, 3-dihydroxypropyl)-isophthalamide | DTXSID

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488196646
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196646
• Sonrisas canónicas: C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)NCC(CO)O)I
• IUPAC Name: 5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• InChIKey: KAEGSAWWVYMWIQ-UHFFFAOYSA-N
• INCHI: 1S/C14H18I3N3O6/c15-9-7(13(25)19-1-5(23)3-21)10(16)12(18)11(17)8(9)14(26)20-2-6(24)4-22/h5-6,21-24H,1-4,18H2,(H,19,25)(H,20,26)
• Isómeros SMILES: C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)NCC(CO)O)I
• Peso molecular: 705.02
• Reaxy-Rn: 2401484
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2401484&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: 2-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzamides Aniline and substituted anilines Benzoyl derivatives Iodobenzenes Aryl iodides Vinylogous halides Secondary alcohols Amino acids and derivatives Secondary carboxylic acid amides Organic oxides Organopnictogen compounds Hydrocarbon derivatives Primary alcohols Primary amines Organoiodides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzamide - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Aniline or substituted anilines - Benzoyl - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Vinylogous halide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Organoiodide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Alcohol - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary alcohol - Primary amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 195℃
• Peso molecular: 705.020 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 704.833 Da
• Monoisotopic Mass: 704.833 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 449.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1