2-Acetamido-4,5-dimethoxybenzoic acid - ≥97% , CAS No.145352-75-6

CAS: 145352-75-6 Cat. No.: A1050164 Molecular Weight: 239.220 EC Number: 883-521-3

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC(=C(C=C1C(=O)O)OC)OC
• IUPAC Name: 2-acetamido-4,5-dimethoxybenzoic acid
• InChIKey: GFIPYKUNLSFXTQ-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO5/c1-6(13)12-8-5-10(17-3)9(16-2)4-7(8)11(14)15/h4-5H,1-3H3,(H,12,13)(H,14,15)
• Molecular Weight: 239.220

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: P-methoxybenzoic acids and derivatives M-methoxybenzoic acids and derivatives Acetanilides Dimethoxybenzenes Benzoic acids Methoxyanilines N-acetylarylamines Anisoles Benzoyl derivatives Phenoxy compounds Alkyl aryl ethers Vinylogous amides Acetamides Secondary carboxylic acid amides Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - M-methoxybenzoic acid or derivatives - Dimethoxybenzene - O-dimethoxybenzene - Acetanilide - Benzoic acid - Methoxyaniline - Anilide - N-acetylarylamine - Benzoyl - Methoxybenzene - Phenol ether - N-arylamide - Phenoxy compound - Anisole - Alkyl aryl ether - Acetamide - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - 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: 239.220 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 239.079 Da
• Monoisotopic Mass: 239.079 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 294.000
• 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