3-acetylamino-4-hydroxybenzaldehyde (PAMDB120527)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120527
Identification
Name: 3-acetylamino-4-hydroxybenzaldehyde
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C9H8NO3
Average Molecular Weight: 178.167
Monoisotopic Molecular Weight: 179.05824
InChI Key: ODYOPAJBVPISJD-UHFFFAOYSA-M
InChI:InChI=1S/C9H9NO3/c1-6(12)10-8-4-7(5-11)2-3-9(8)13/h2-5,13H,1H3,(H,10,12)/p-1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CC(=O)NC1(=CC([CH]=O)=CC=C([O-])1)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
Kingdom Organic compounds
Super ClassBenzenoids
Class Benzene and substituted derivatives
Sub ClassAnilides
Direct Parent Acetanilides
Alternative Parents
Substituents
  • Acetanilide
  • N-acetylarylamine
  • Benzaldehyde
  • Benzoyl
  • N-arylamide
  • Phenoxide
  • Aryl-aldehyde
  • Acetamide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Aldehyde
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass178.1643ChemAxon
logP1.6743ChemAxon
H-bond acceptors4ChemAxon
H-bond donors1ChemAxon
Rotatable bonds3ChemAxon
PSA69.2300ChemAxon
RO5 violations0ChemAxon
RO3 violations2ChemAxon
Refractivity46.2747ChemAxon
Atoms21ChemAxon
Rings1ChemAxon
Heavy atoms13ChemAxon
Hydrogen atoms8ChemAxon
Heteroatoms4ChemAxon
N/O atoms4ChemAxon
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:
3-amino-4-hydroxybenzaldehyde + acetyl-CoA → Hydrogen ion + 3-acetylamino-4-hydroxybenzaldehyde + coenzyme A
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    BioCycCPD-14876