2-(2,2-Dimethylpropanamido)-4,5-dimethoxybenzoic acid - ≥95% , CAS No.679785-24-1

CAS: 679785-24-1 Cat. No.: D1010483 Molecular Weight: 281.300 EC Number: 100-354-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C(=O)NC1=CC(=C(C=C1C(=O)O)OC)OC
• IUPAC Name: 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoic acid
• InChIKey: YJAYHMAKUYQNPU-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO5/c1-14(2,3)13(18)15-9-7-11(20-5)10(19-4)6-8(9)12(16)17/h6-7H,1-5H3,(H,15,18)(H,16,17)
• Molecular Weight: 281.300

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 Dimethoxybenzenes Anilides Benzoic acids Methoxyanilines Anisoles Benzoyl derivatives Phenoxy compounds N-arylamides Alkyl aryl ethers Vinylogous amides 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 - M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Dimethoxybenzene - O-dimethoxybenzene - Benzoic acid - Anilide - Methoxyaniline - Anisole - Benzoyl - Phenoxy compound - Phenol ether - N-arylamide - Methoxybenzene - Alkyl aryl ether - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organonitrogen 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: 281.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 281.126 Da
• Monoisotopic Mass: 281.126 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 363.000
• 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