4-Amino-5-cyano-2-hydroxy-3-methylbenzoic acid - ≥97% , CAS No.72817-94-8

CAS: 72817-94-8 Cat. No.: A1048635 Molecular Weight: 192.17 EC Number: 189-100-4 PubChem CID: 12565198

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=CC(=C1O)C(=O)O)C#N)N
• IUPAC Name: 4-amino-5-cyano-2-hydroxy-3-methylbenzoic acid
• InChIKey: PMIRQABZZUUPJI-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O3/c1-4-7(11)5(3-10)2-6(8(4)12)9(13)14/h2,12H,11H2,1H3,(H,13,14)
• Isomeric SMILES: CC1=C(C(=CC(=C1O)C(=O)O)C#N)N
• PubChem CID: 12565198
• Molecular Weight: 192.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Aminosalicylic acids and derivatives
              • Level8 Aminosalicylic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives - Aminosalicylic acids and derivatives
• Direct Parent: Aminosalicylic acids
• Alternative Parents: 4-aminosalicylic acids Aminobenzoic acids Salicylic acids Benzoic acids m-Aminophenols Aminotoluenes Aniline and substituted anilines Benzonitriles Benzoyl derivatives Ortho cresols Vinylogous acids Amino acids Carboxylic acids Nitriles Hydrocarbon derivatives Organic oxides Organooxygen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-aminosalicylic acid - Aminosalicylic acid - Aminobenzoic acid - Aminobenzoic acid or derivatives - Salicylic acid - Benzoic acid - M-aminophenol - Aminophenol - Benzonitrile - Benzoyl - O-cresol - Aniline or substituted anilines - Aminotoluene - Phenol - Toluene - Vinylogous acid - Amino acid - Amino acid or derivatives - Carbonitrile - Carboxylic acid - Carboxylic acid derivative - Nitrile - Organic nitrogen compound - Amine - Organic oxide - Primary amine - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Cyanide - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminosalicylic acids. These are salicylic acids carrying an amino group on 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

Chemical and Physical Properties

• Molecular Weight: 192.170 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 192.053 Da
• Monoisotopic Mass: 192.053 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 283.000
• 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