Methyl 5-acetamido-2-hydroxybenzoate - ≥95% , CAS No.81887-68-5

CAS: 81887-68-5 Cat. No.: M1058368 Molecular Weight: 209.2 PubChem CID: 2361132

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC(=C(C=C1)O)C(=O)OC
• IUPAC Name: methyl 5-acetamido-2-hydroxybenzoate
• InChIKey: JOILLVHUXHWRQB-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO4/c1-6(12)11-7-3-4-9(13)8(5-7)10(14)15-2/h3-5,13H,1-2H3,(H,11,12)
• Isomeric SMILES: CC(=O)NC1=CC(=C(C=C1)O)C(=O)OC
• PubChem CID: 2361132
• Molecular Weight: 209.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: o-Hydroxybenzoic acid esters Salicylic acid and derivatives Acetanilides N-acetylarylamines Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Methyl esters Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - O-hydroxybenzoic acid ester - Acetanilide - Benzoate ester - Salicylic acid or derivatives - Anilide - N-acetylarylamine - Benzoyl - N-arylamide - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Acetamide - Vinylogous acid - Methyl ester - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 209.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 209.069 Da
• Monoisotopic Mass: 209.069 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 15
• 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