Methyl 4-acetamido-5-chloro-2-methoxybenzoate - ≥99% , CAS No.4093-31-6

CAS: 4093-31-6 Cat. No.: M170216 Peso molecular: 257.67 Número EC: 223-840-1

GRADE & PURITY ≥99%

Synonyms

SY034797 | NSC 293099 | Benzoic acid, 4-(acetylamino)-5-chloro-2-methoxy-, methyl ester | 4-(N-acetylamino)-5-chloro-2-methoxybenzoic acid, methyl ester | NCGC00253723-01 | SCHEMBL130152 | 4-Acetylamino-5-chloro-2-methoxy-benzoic acid methyl ester | Methy

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

SY034797 | NSC 293099 | Benzoic acid, 4-(acetylamino)-5-chloro-2-methoxy-, methyl ester | 4-(N-acetylamino)-5-chloro-2-methoxybenzoic acid, methyl ester | NCGC00253723-01 | SCHEMBL130152 | 4-Acetylamino-5-chloro-2-methoxy-benzoic acid methyl ester | Methy

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488185454
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185454
• Sonrisas canónicas: CC(=O)NC1=C(C=C(C(=C1)OC)C(=O)OC)Cl
• IUPAC Name: methyl 4-acetamido-5-chloro-2-methoxybenzoate
• InChIKey: OUEXNQRVYGYGIK-UHFFFAOYSA-N
• INCHI: 1S/C11H12ClNO4/c1-6(14)13-9-5-10(16-2)7(4-8(9)12)11(15)17-3/h4-5H,1-3H3,(H,13,14)
• Isómeros SMILES: CC(=O)NC1=C(C=C(C(=C1)OC)C(=O)OC)Cl
• WGK Alemania: 3
• Peso molecular: 257.67
• Reaxy-Rn: 2216604
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2216604&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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 N-acetylarylamines Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Methyl esters Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organochlorides Carbonyl compounds
• 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 - N-acetylarylamine - Methoxybenzene - Anisole - N-arylamide - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Acetamide - Methyl ester - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic nitrogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 153-156℃
• Peso molecular: 257.670 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 257.045 Da
• Monoisotopic Mass: 257.045 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 297.000
• 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