Methyl 4-(acetylmethylamino)-5-chloro-2-methoxybenzoate - ≥95% , CAS No.202822-76-2

CAS: 202822-76-2 Cat. No.: M971063 Molecular Weight: 271.690

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)N(C)C1=C(C=C(C(=C1)OC)C(=O)OC)Cl
• IUPAC Name: methyl 4-[acetyl(methyl)amino]-5-chloro-2-methoxybenzoate
• InChIKey: YRZPGSKPISOLPU-UHFFFAOYSA-N
• INCHI: 1S/C12H14ClNO4/c1-7(15)14(2)10-6-11(17-3)8(5-9(10)13)12(16)18-4/h5-6H,1-4H3
• Molecular Weight: 271.690

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-haloacetanilides O-methoxybenzoic acids and derivatives 3-halobenzoic acids and derivatives Benzoic acid esters Methoxyanilines Methoxybenzenes Benzoyl derivatives Phenoxy compounds Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Methyl esters Tertiary carboxylic acid amides Acetamides Organochlorides Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - O-methoxybenzoic acid or derivatives - O-haloacetanilide - Haloacetanilide - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Acetanilide - Methoxyaniline - Anilide - Methoxybenzene - Benzoyl - Anisole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Methyl ester - Tertiary carboxylic acid amide - Acetamide - Carboxamide group - Carboxylic acid ester - Carboxylic acid derivative - Ether - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen 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: 271.690 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 271.061 Da
• Monoisotopic Mass: 271.061 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 323.000
• 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