Methyl 4-butyramido-3-methylbenzoate - ≥97% , CAS No.301533-59-5

CAS: 301533-59-5 Cat. No.: M192619 Peso molecular: 235.28

GRADE & PURITY ≥97%

Synonyms

FT-0658737 | D78269 | Methyl 4-butyramido-3-methylbenzoate | DTXSID80431858 | methyl 4-(butanoylamino)-3-methylbenzoate | methyl N-butyryl-4-amino-3-methylbenzoate | methyl N-butyryl-4-amino-3-methyl-benzoate | SCHEMBL3789228 | Methyl4-butyramido-3-methyl

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

FT-0658737 | D78269 | Methyl 4-butyramido-3-methylbenzoate | DTXSID80431858 | methyl 4-(butanoylamino)-3-methylbenzoate | methyl N-butyryl-4-amino-3-methylbenzoate | methyl N-butyryl-4-amino-3-methyl-benzoate | SCHEMBL3789228 | Methyl4-butyramido-3-methyl

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCCC(=O)NC1=C(C=C(C=C1)C(=O)OC)C
• IUPAC Name: methyl 4-(butanoylamino)-3-methylbenzoate
• InChIKey: RZMQQYDXKPDLJH-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO3/c1-4-5-12(15)14-11-7-6-10(8-9(11)2)13(16)17-3/h6-8H,4-5H2,1-3H3,(H,14,15)
• Isómeros SMILES: CCCC(=O)NC1=C(C=C(C=C1)C(=O)OC)C
• Peso molecular: 235.28
• Reaxy-Rn: 6600143
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6600143&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: Benzoic acid esters Anilides N-arylamides Benzoyl derivatives Toluenes Fatty amides Methyl esters Secondary carboxylic acid amides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Benzoate ester - Anilide - Benzoyl - N-arylamide - Toluene - Fatty amide - Fatty acyl - Methyl ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - 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: 235.280 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 235.121 Da
• Monoisotopic Mass: 235.121 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 278.000
• 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