2-Benzoylacetanilide - ≥98%(N) , CAS No.959-66-0

CAS: 959-66-0 Cat. No.: B152333 Molecular Weight: 239.27 Beilstein Registry Number: 12522 EC Number: 213-503-7

GRADE & PURITY ≥98%(N)

Synonyms

EN300-16262 | NSC 210265 | 2-Benzoylacetanilide | Acidine Violet 2R | EINECS 213-503-7 | alpha-Benzoylacetanilide | AM808186 | Benzoylacetanilide | MLS001180391 | D88713 | Alizarine Blue OCR | 3-Oxo-3-phenylpropionanilide | 3-[(2-methoxyphenyl)-phenyl-met

Storage

Room temperature

Shipped In

Normal

Overview

2-Benzoylacetanilide reacts with [PtCl2(cod)] (cod=cyclo-octa-1,5-diene), cis-[PtCl2(PPh3)2] (PPh3= triphenylphosphine) and [PdCl2(bipy)] (bipy=2,2′-bipyridine) to yield metallalactam complexes.

Specifications

Synonyms

EN300-16262 | NSC 210265 | 2-Benzoylacetanilide | Acidine Violet 2R | EINECS 213-503-7 | alpha-Benzoylacetanilide | AM808186 | Benzoylacetanilide | MLS001180391 | D88713 | Alizarine Blue OCR | 3-Oxo-3-phenylpropionanilide | 3-[(2-methoxyphenyl)-phenyl-met

Specifications & Purity

≥98%(N)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(N)

Names and Identifiers

• Pubchem Sid: 488184537
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184537
• Canonical Smiles: C1=CC=C(C=C1)C(=O)CC(=O)NC2=CC=CC=C2
• IUPAC Name: 3-oxo-N,3-diphenylpropanamide
• InChIKey: XRZDIHADHZSFBB-UHFFFAOYSA-N
• INCHI: 1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-15(18)16-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)CC(=O)NC2=CC=CC=C2
• WGK Germany: 2
• RTECS: AB4542950
• Molecular Weight: 239.27
• Beilstein: 12522
• Reaxy-Rn: 746529
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=746529&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Anilides N-arylamides Benzoyl derivatives Aryl alkyl ketones Fatty amides 1,3-dicarbonyl compounds Secondary carboxylic acid amides Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Anilide - Benzoyl - N-arylamide - Aryl alkyl ketone - Monocyclic benzene moiety - Fatty amide - 1,3-dicarbonyl compound - Benzenoid - Fatty acyl - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

HEK293 (82097 Activities)

Explore this target

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

BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)

Discover Target: BRCA1

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

TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

Discover Target: TARDBP

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

Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: acetone: soluble 25 mg/mL, clear, colorless to faintly yellow
• Melt Point(°C): 107 °C
• Molecular Weight: 239.270 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 239.095 Da
• Monoisotopic Mass: 239.095 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 289.000
• 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