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

CAS: 97-36-9 Cat. No.: D101375 Molecular Weight: 205.25 EC Number: 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

Store at 2-8°C

Shipped In

Wet ice

Overview

Application

N-(2,4-Dimethylphenyl)-3-oxobutanamide is a useful research chemical used as a reactant in synthesis of phenylcarbamoyl dihydropyridines as antitubercular agents.

Specifications

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-

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504757914
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757914
• Canonical Smiles: 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)
• Isomeric SMILES: CC1=CC(=C(C=C1)NC(=O)CC(=O)C)C
• WGK Germany: 1
• RTECS: AK4585000
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Chloroform (Slightly), Methanol (Slightly)
• Flash Point(°F): 171 °C
• Flash Point(°C): 171°C
• Melt Point(°C): 89-91°C
• Molecular Weight: 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