4,6-Diaminobenzene-1,3-dicarboxylic acid - ≥98% , CAS No.13324-94-2

CAS: 13324-94-2 Cat. No.: D1046151 PubChem CID: 3434119

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1C(=O)O)N)N)C(=O)O
• IUPAC Name: 4,6-diaminobenzene-1,3-dicarboxylic acid
• InChIKey: ILPDVOFDSNNCNY-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O4/c9-5-2-6(10)4(8(13)14)1-3(5)7(11)12/h1-2H,9-10H2,(H,11,12)(H,13,14)
• Isomeric SMILES: C1=C(C(=CC(=C1C(=O)O)N)N)C(=O)O
• Alternate CAS: 13324-94-2
• PubChem CID: 3434119

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 Vinylogous amides Amino acids Carboxylic acids Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta_phthalic_acid - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid - Aniline or substituted anilines - Benzoyl - Vinylogous amide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen 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

• Molecular Weight: 196.160 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 196.048 Da
• Monoisotopic Mass: 196.048 Da
• Topological Polar Surface Area: 127.000 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