5-Acetyl-2-amino-4-hydroxybenzoic acid - ≥95% , CAS No.115651-29-1

CAS: 115651-29-1 Cat. No.: A700837 Molecular Weight: 195.17 PubChem CID: 2775495

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=C(C=C(C(=C1)C(=O)O)N)O
• IUPAC Name: 5-acetyl-2-amino-4-hydroxybenzoic acid
• InChIKey: RFJGMYWLVDNFMT-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO4/c1-4(11)5-2-6(9(13)14)7(10)3-8(5)12/h2-3,12H,10H2,1H3,(H,13,14)
• Isomeric SMILES: CC(=O)C1=C(C=C(C(=C1)C(=O)O)N)O
• PubChem CID: 2775495
• Molecular Weight: 195.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Hydroxybenzoic acid derivatives Aminobenzoic acids Acetophenones Benzoic acids m-Aminophenols Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Vinylogous amides Vinylogous acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Aminobenzoic acid - Aminobenzoic acid or derivatives - Hydroxybenzoic acid - Acetophenone - Benzoic acid or derivatives - Benzoic acid - M-aminophenol - Aminophenol - Aniline or substituted anilines - Benzoyl - Aryl alkyl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Vinylogous amide - Amino acid - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 195.170 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 195.053 Da
• Monoisotopic Mass: 195.053 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 253.000
• 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