4-(1,3-Dihydro-isoindol-2-yl)-2-hydroxy-benzoic acid , CAS No.296770-21-3

CAS: 296770-21-3 Cat. No.: D1057867 Molecular Weight: 255.273 PubChem CID: 774836

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C2=CC=CC=C2CN1C3=CC(=C(C=C3)C(=O)O)O
• IUPAC Name: 4-(1,3-dihydroisoindol-2-yl)-2-hydroxybenzoic acid
• InChIKey: DFOUMKWDEKEKKG-UHFFFAOYSA-N
• INCHI: 1S/C15H13NO3/c17-14-7-12(5-6-13(14)15(18)19)16-8-10-3-1-2-4-11(10)9-16/h1-7,17H,8-9H2,(H,18,19)
• Isomeric SMILES: C1C2=CC=CC=C2CN1C3=CC(=C(C=C3)C(=O)O)O
• PubChem CID: 774836
• Molecular Weight: 255.273

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 Isoindoles Isoindolines m-Aminophenols Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines 1-hydroxy-2-unsubstituted benzenoids Aralkylamines 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Amino acids Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Organooxygen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminosalicylic acid - Aminosalicylic acid - Aminobenzoic acid - Aminobenzoic acid or derivatives - Salicylic acid - Benzoic acid - Isoindoline - Isoindole - Isoindole or derivatives - M-aminophenol - Aminophenol - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Vinylogous acid - Tertiary amine - Amino acid - Amino acid or derivatives - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic 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: 255.270 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 255.09 Da
• Monoisotopic Mass: 255.09 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 332.000
• 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