1-Naphthalenecarboxaldehyde, 2-hydroxy- (CHEM014704)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:34:29 UTC
Update Date2016-11-09 01:15:03 UTC
Accession NumberCHEM014704
Identification
Common Name1-Naphthalenecarboxaldehyde, 2-hydroxy-
ClassSmall Molecule
DescriptionA member of the class of naphthaldehydes that is naphthalene-1-carbaldehyde substituted by a hydroxy group at position 2. Active core of sirtinol (CHEBI:73158).
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-Formyl-2-naphtholChEBI
1-Hydroxy-2-naphthalenecarboxaldehydeChEBI
2-Hydroxy-1-naphthalaldehydeChEBI
2-Hydroxy-1-naphthalenecarboxaldehydeChEBI
2-Hydroxy-1-naphthylaldehydeChEBI
2-Naphthol 1-carboxaldehydeChEBI
beta-HydroxynaphthaldehydeChEBI
b-HydroxynaphthaldehydeGenerator
Β-hydroxynaphthaldehydeGenerator
2-Hydroxy-1-naphthaldehydeMeSH
Chemical FormulaC11H8O2
Average Molecular Mass172.183 g/mol
Monoisotopic Mass172.052 g/mol
CAS Registry Number708-06-5
IUPAC Name2-hydroxynaphthalene-1-carbaldehyde
Traditional Name2-hydroxynaphthalene-1-carbaldehyde
SMILESOC1=C(C=O)C2=CC=CC=C2C=C1
InChI IdentifierInChI=1S/C11H8O2/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H
InChI KeyNTCCNERMXRIPTR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthols and derivatives
Direct ParentNaphthols and derivatives
Alternative Parents
Substituents
  • 2-naphthol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aryl-aldehyde
  • Vinylogous acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP2.54ALOGPS
logP3.02ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)8.21ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.07 m³·mol⁻¹ChemAxon
Polarizability17.6 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-0900000000-b0b88304772fce3703beSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-f47364c24aa40d8c35daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-cc1430dfae3d57c7677aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-2900000000-6ed4d60a33db6b577d34Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-b5a94f6ab8639b9656e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-04c0c18de23fd3ddc992Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fu-1900000000-bad7d2e2a9da6efa8da9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-f587ecd66daa75f545f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aba-0900000000-8ff4bbd54ee8e82b14f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gdi-1900000000-3b2e5b5e1c23a3c04524Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-81a0a30af35fa2432cd9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-0900000000-57ef5f88aa856f21c9d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-0900000000-96357426e6048be42695Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0245141
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID12291
ChEBI ID137369
PubChem Compound ID12819
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16330248
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16355978
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=1941570
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21947217
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=28166217
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=8257729
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=9124696
8. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.