5,5',5''-((1,3,5-Triazine-2,4,6-triyl)tris(azanediyl))triisophthalic acid - ≥97% , CAS No.776242-98-9

CAS: 776242-98-9 Cat. No.: T590165 Molecular Weight: 618.5 PubChem CID: 57252878

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C=C1C(=O)O)NC2=NC(=NC(=N2)NC3=CC(=CC(=C3)C(=O)O)C(=O)O)NC4=CC(=CC(=C4)C(=O)O)C(=O)O)C(=O)O
• IUPAC Name: 5-[[4,6-bis(3,5-dicarboxyanilino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
• InChIKey: DHLQCTZKYCWGKN-UHFFFAOYSA-N
• INCHI: 1S/C27H18N6O12/c34-19(35)10-1-11(20(36)37)5-16(4-10)28-25-31-26(29-17-6-12(21(38)39)2-13(7-17)22(40)41)33-27(32-25)30-18-8-14(23(42)43)3-15(9-18)24(44)45/h1-9H,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H3,28,29,30,31,32,33)
• Isomeric SMILES: C1=C(C=C(C=C1C(=O)O)NC2=NC(=NC(=N2)NC3=CC(=CC(=C3)C(=O)O)C(=O)O)NC4=CC(=CC(=C4)C(=O)O)C(=O)O)C(=O)O
• PubChem CID: 57252878
• Molecular Weight: 618.5

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: Aminobenzoic acids Benzoic acids Benzoyl derivatives Aniline and substituted anilines Aminotriazines 1,3,5-triazines Heteroaromatic compounds Amino acids Secondary amines Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Meta_phthalic_acid - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid - Benzoyl - Aniline or substituted anilines - Aminotriazine - Amino-1,3,5-triazine - 1,3,5-triazine - Triazine - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Secondary amine - Carboxylic acid - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic 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

• Molecular Weight: 618.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 12
• Exact Mass: 618.098 Da
• Monoisotopic Mass: 618.098 Da
• Topological Polar Surface Area: 299.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 941.000
• 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