N-(2,4-Dimetilfenil)-3-oxobutiramida - ≥99% , CAS No.97-36-9

CAS: 97-36-9 Cat. No.: D101375 Peso molecular: 205.25 Número EC: 202-576-0

GRADE & PURITY ≥99%

Synonyms

3-Oxo-N-(2,4-methylphenyl)butanamide | N-(2,4-Dimethylphenyl)-3-oxobutyramide | NCGC00255500-01 | E77599 | N-(2,4-Dimethylphenyl)-3-oxobutyramide, 99.5% | Q27269525 | CAS-97-36-9 | N-(2,4-Dimethylphenyl)-3-oxobutanamide # | Butanamide,4-dimethylphenyl)-3-

Storage

Conservar a 2-8°C

Shipped In

Hielo húmedo

Descripción general

Aplicación

La N-(2,4-dimetilfenil)-3-oxobutanamida es un producto químico útil para la investigación que se utiliza como reactivo en la síntesis de fenilcarbamoildihidropiridinas como agentes antituberculosos.

Specifications

Sinónimos

3-Oxo-N-(2, 4-methylphenyl)butanamide | N-(2, 4-Dimethylphenyl)-3-oxobutyramide | NCGC00255500-01 | E77599 | N-(2, 4-Dimethylphenyl)-3-oxobutyramide, 99.5% | Q27269525 | CAS-97-36-9 | N-(2, 4-Dimethylphenyl)-3-oxobutanamide # | Butanamide, 4-dimethylphenyl)-3-

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C

Enviado en

Hielo húmedo

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504757914
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757914
• Sonrisas canónicas: CC1=CC(=C(C=C1)NC(=O)CC(=O)C)C
• IUPAC Name: N-(2,4-dimethylphenyl)-3-oxobutanamide
• InChIKey: HGVIAKXYAZRSEG-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO2/c1-8-4-5-11(9(2)6-8)13-12(15)7-10(3)14/h4-6H,7H2,1-3H3,(H,13,15)
• Isómeros SMILES: CC1=CC(=C(C=C1)NC(=O)CC(=O)C)C
• WGK Alemania: 1
• RTECS: AK4585000
• Peso molecular: 205.25
• Reaxy-Rn: 2110911
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2110911&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: m-Xylenes N-arylamides Fatty amides 1,3-dicarbonyl compounds Secondary carboxylic acid amides Ketones Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - N-arylamide - Xylene - M-xylene - Fatty amide - 1,3-dicarbonyl compound - Fatty acyl - Carboxamide group - Secondary carboxylic acid amide - Ketone - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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

Objetivos asociados (humanos)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Chloroform (Slightly), Methanol (Slightly)
• Punto de inflamación (°F): 171 °C
• Punto de inflamación (°C): 171°C
• Punto de fusión (°C): 89-91°C
• Peso molecular: 205.250 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 205.11 Da
• Monoisotopic Mass: 205.11 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 250.000
• 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