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

CAS: 93-68-5 Cat. No.: M114037 Summenformel: C₁₁H₁₃NO₂ Molekulargewicht: 191.23 EG-Nummer: 202-267-0

QUALITÄT & REINHEIT ≥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

Spezifikationen

Synonyme

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

Spezifikationen & Reinheit

≥99%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥99%

Namen und Kennungen

Pubchem Sid

488180316

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180316

Kanonisches Lächeln

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)

Isomere SMILES

CC1=CC=CC=C1NC(=O)CC(=O)C

RTECS

AK6550000

Molekulargewicht

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
    • Klasse Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (nicht menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 103-106°C
• Molekulargewicht: 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