o-aminoacetophenone (PAMDB100041)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB100041
Identification
Name: o-aminoacetophenone
Description:An aromatic ketone that is acetophenone in which one of the ortho hydrogens of the phenyl group has been replaced by an amino group.
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 1-acetyl-2-aminobenzene
  • 1-acetyl-2-aminobenzene
  • 2'-aminoacetophenone
  • 2-acetylaniline
  • 2-acetylphenylamine
  • 2-aminoacetophenone
  • 5 kaal
  • o-acetylaniline
  • o-aminoacetylbenzene<
Chemical Formula: C8H9NO
Average Molecular Weight: 135.163
Monoisotopic Molecular Weight: 135.068
InChI Key: GTDQGKWDWVUKTI-UHFFFAOYSA-N
InChI:InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
CAS number: Not Available
IUPAC Name:1-(2-aminophenyl)ethanone
Traditional IUPAC Name: Not Available
SMILES:C=1C(=C(C=CC1)N)C(C)=O
Chemical Taxonomy
Taxonomy DescriptionThis 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.
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassCarbonyl compounds
Direct Parent Alkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Acetophenone
  • Benzoyl
  • Aryl alkyl ketone
  • Aniline or substituted anilines
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous amide
  • Amine
  • Primary amine
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass135.1628ChemAxon
logP2.0526ChemAxon
H-bond acceptors2ChemAxon
H-bond donors1ChemAxon
Rotatable bonds1ChemAxon
PSA43.0900ChemAxon
RO5 violations0ChemAxon
RO3 violations0ChemAxon
Refractivity41.0409ChemAxon
Atoms19ChemAxon
Rings1ChemAxon
Heavy atoms10ChemAxon
Hydrogen atoms9ChemAxon
Heteroatoms2ChemAxon
N/O atoms2ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers0ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers0ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    • Zhao G, Sun W, Wang J. Purification and characterization of a novel NADPH-dependent 2-aminoacetophenone reductase from Arthrobacter sulfureus. J Biosci Bioeng. 2015 Jun;119(6):648-51. Pubmed: 25488497
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links: Not Available