Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120574
Identification
Name: 3-amino-4-hydroxybenzaldehyde
Description:Not Available
Structure
Thumb
Synonyms:Not Available
Chemical Formula: C7H7NO2
Average Molecular Weight: 137.138
Monoisotopic Molecular Weight: 137.04768
InChI Key: LMGGPKYAWHDOLR-UHFFFAOYSA-N
InChI:InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:[CH](=O)C1(=CC=C(O)C(N)=C1)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassCarbonyl compounds
Direct Parent Hydroxybenzaldehydes
Alternative Parents
Substituents
  • Hydroxybenzaldehyde
  • Aminophenol
  • O-aminophenol
  • Benzoyl
  • Aniline or substituted anilines
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Primary amine
  • Organic oxide
  • Organonitrogen compound
  • Organopnictogen compound
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors
  • substituted aniline, hydroxybenzaldehyde (CHEBI:78237)
  • a small molecule (CPD-7367)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight137.138 g/molPubChem
XLogP30.6 PubChem
Hydrogen Bond Donor Count2 PubChem
Hydrogen Bond Acceptor Count3 PubChem
Rotatable Bond Count1 PubChem
Exact Mass137.048 g/molPubChem
Monoisotopic Mass137.048 g/molPubChem
Topological Polar Surface Area63.3 A^2PubChem
Heavy Atom Count10 PubChem
Formal Charge0 PubChem
Complexity127 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM11521082