4-Amino-6-hydroxybenzene-1,3-dicarboxylic acid - ≥95% , CAS No.15540-79-1

CAS: 15540-79-1 Cat. No.: A1011379 Molecular Weight: 197.14 EC Number: 891-994-2 PubChem CID: 459347

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1C(=O)O)O)N)C(=O)O
• IUPAC Name: 4-amino-6-hydroxybenzene-1,3-dicarboxylic acid
• InChIKey: BLBBHFYLFBKYNA-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO5/c9-5-2-6(10)4(8(13)14)1-3(5)7(11)12/h1-2,10H,9H2,(H,11,12)(H,13,14)
• Isomeric SMILES: C1=C(C(=CC(=C1C(=O)O)O)N)C(=O)O
• PubChem CID: 459347
• Molecular Weight: 197.14

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: 4-aminosalicylic acids Aminosalicylic acids Salicylic acids Aminobenzoic acids Benzoic acids m-Aminophenols Aniline and substituted anilines Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Vinylogous acids Vinylogous amides Amino acids Carboxylic acids Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta_phthalic_acid - 4-aminosalicylic acid - Aminosalicylic acid or derivatives - Aminosalicylic acid - Hydroxybenzoic acid - Aminobenzoic acid or derivatives - Salicylic acid or derivatives - Salicylic acid - Aminobenzoic acid - Benzoic acid - Aminophenol - M-aminophenol - Aniline or substituted anilines - Benzoyl - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Dicarboxylic acid or derivatives - Vinylogous amide - Vinylogous acid - Amino acid - Amino acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - 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: 197.140 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 197.032 Da
• Monoisotopic Mass: 197.032 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 254.000
• 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