Methyl 4-acetamido-5-chloro-2-hydroxybenzoate - ≥98% , CAS No.24190-77-0

CAS: 24190-77-0 Cat. No.: M192251 Peso molecular: 243.64

GRADE & PURITY ≥98%

Synonyms

Methyl 4-acetamido-5-chloro-2-hydroxybenzoate | methyl 5-chloro-4-acetamido-2-hydroxybenzoate | SCHEMBL3998288 | AC-25833 | SY021154 | 4-ACETYLAMINO-5-CHLORO-2-HYDROXYBENZOIC ACID METHYL ESTER | 4-Acetylamino-5-chloro-2-hydroxy-benzoic acid methyl ester |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Methyl 4-acetamido-5-chloro-2-hydroxybenzoate | methyl 5-chloro-4-acetamido-2-hydroxybenzoate | SCHEMBL3998288 | AC-25833 | SY021154 | 4-ACETYLAMINO-5-CHLORO-2-HYDROXYBENZOIC ACID METHYL ESTER | 4-Acetylamino-5-chloro-2-hydroxy-benzoic acid methyl ester |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488198403
• Sonrisas canónicas: CC(=O)NC1=C(C=C(C(=C1)O)C(=O)OC)Cl
• IUPAC Name: methyl 4-acetamido-5-chloro-2-hydroxybenzoate
• InChIKey: LNWKABRRGNSRPQ-UHFFFAOYSA-N
• INCHI: 1S/C10H10ClNO4/c1-5(13)12-8-4-9(14)6(3-7(8)11)10(15)16-2/h3-4,14H,1-2H3,(H,12,13)
• Isómeros SMILES: CC(=O)NC1=C(C=C(C(=C1)O)C(=O)OC)Cl
• Peso molecular: 243.64
• Reaxy-Rn: 3083902
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3083902&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-Hydroxybenzoic acid esters O-haloacetanilides 3-halobenzoic acids and derivatives Salicylic acid and derivatives N-acetylarylamines Benzoyl derivatives P-chlorophenols Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Vinylogous acids Methyl esters Acetamides Secondary carboxylic acid amides Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - O-haloacetanilide - Haloacetanilide - O-hydroxybenzoic acid ester - Acetanilide - Salicylic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoate ester - N-acetylarylamine - Anilide - Benzoyl - 4-halophenol - N-arylamide - 4-chlorophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Acetamide - Vinylogous acid - Methyl ester - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organochloride - Organohalogen 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

Propiedades químicas y físicas

• Peso molecular: 243.640 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 243.03 Da
• Monoisotopic Mass: 243.03 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 284.000
• 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