4'-Aminoacetophenone - AR , CAS No.99-92-3

CAS: 99-92-3 Cat. No.: A110613 Molecular Weight: 135.16 Beilstein Registry Number: 471493 EC Number: 202-801-2

GRADE & PURITY AR

Synonyms

4-ACETYLANILINE | 1-acetyl-4-aminobenzene | BCP30575 | FT-0617545 | 1-(4-Aminophenyl)ethanone;p-Aminoacetophenone; 1-Acetyl-4-aminobenzene; 4-Acetylaniline; 4-Acetylphenylamine;Clenbuterol Impurity D | Acetophenone, 4'-amino- | Acetophenone, 4-amino- | 4-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-ACETYLANILINE | 1-acetyl-4-aminobenzene | BCP30575 | FT-0617545 | 1-(4-Aminophenyl)ethanone;p-Aminoacetophenone; 1-Acetyl-4-aminobenzene; 4-Acetylaniline; 4-Acetylphenylamine;Clenbuterol Impurity D | Acetophenone, 4'-amino- | Acetophenone, 4-amino- | 4-

Specifications & Purity

AR

Storage

Room temperature

Shipped In

Normal

Grade

AR

Names and Identifiers

• Pubchem Sid: 488180447
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180447
• Canonical Smiles: CC(=O)C1=CC=C(C=C1)N
• IUPAC Name: 1-(4-aminophenyl)ethanone
• InChIKey: GPRYKVSEZCQIHD-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3
• Isomeric SMILES: CC(=O)C1=CC=C(C=C1)N
• WGK Germany: 3
• RTECS: AM5500000
• Molecular Weight: 135.16
• Beilstein: 471493
• Reaxy-Rn: 471493
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=471493&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: Acetophenones Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aniline or substituted anilines - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - 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)

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in water: Practically insoluble; Soluble in Ether,Alcohol
• Sensitivity: Moisture sensitive.
• Boil Point(°C): 293-295°C
• Melt Point(°C): 106°C
• Molecular Weight: 135.160 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 135.068 Da
• Monoisotopic Mass: 135.068 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 125.000
• 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

References

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