2'-Methylacetoacetanilide - ≥99% , CAS No.93-68-5

CAS: 93-68-5 Cat. No.: M114037 Molecular Weight: 191.23 EC Number: 202-267-0

GRADE & PURITY ≥99%

Synonyms

A1020 | MCN1GV8J3R | NCGC00256990-01 | Tox21_303146 | Acetoacet-ortho-toluidide | NSC 7655 | Acetoacet-o-toluidide | CAS-93-68-5 | N-Acetoacetyl o-toluidide | DTXCID206562 | F1723-0105 | 2-Acetoacetotoluidide | NCGC00164200-02 | STK400317 | WLN: 1V1VMR B

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A1020 | MCN1GV8J3R | NCGC00256990-01 | Tox21_303146 | Acetoacet-ortho-toluidide | NSC 7655 | Acetoacet-o-toluidide | CAS-93-68-5 | N-Acetoacetyl o-toluidide | DTXCID206562 | F1723-0105 | 2-Acetoacetotoluidide | NCGC00164200-02 | STK400317 | WLN: 1V1VMR B

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180316
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180316
• Canonical Smiles: CC1=CC=CC=C1NC(=O)CC(=O)C
• IUPAC Name: N-(2-methylphenyl)-3-oxobutanamide
• InChIKey: TVZIWRMELPWPPR-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)
• Isomeric SMILES: CC1=CC=CC=C1NC(=O)CC(=O)C
• RTECS: AK6550000
• Molecular Weight: 191.23
• Reaxy-Rn: 2099098
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2099098&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: N-arylamides Toluenes 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 - Toluene - Fatty acyl - 1,3-dicarbonyl compound - Fatty amide - Secondary carboxylic acid amide - Ketone - Carboxamide group - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - 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(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 103-106°C
• Molecular Weight: 191.230 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 191.095 Da
• Monoisotopic Mass: 191.095 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 225.000
• 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