6-Methoxy-9H-carbazole-3-carboxaldehyde (CHEM031987)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:03:59 UTC
Update Date2016-11-09 01:19:22 UTC
Accession NumberCHEM031987
Identification
Common Name6-Methoxy-9H-carbazole-3-carboxaldehyde
ClassSmall Molecule
Description6-Methoxy-9H-carbazole-3-carboxaldehyde is found in fruits. 6-Methoxy-9H-carbazole-3-carboxaldehyde is an alkaloid from the roots of Clausena lansium (wampee).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-Formyl-6-methoxycarbazoleHMDB
8-Methoxy-2-carbazolecarboxaldehyde (obsol.)HMDB
Chemical FormulaC14H11NO2
Average Molecular Mass225.243 g/mol
Monoisotopic Mass225.079 g/mol
CAS Registry Number107816-72-8
IUPAC Name6-methoxy-9H-carbazole-3-carbaldehyde
Traditional Name6-methoxy-9H-carbazole-3-carbaldehyde
SMILESCOC1=CC2=C(NC3=C2C=C(C=O)C=C3)C=C1
InChI IdentifierInChI=1S/C14H11NO2/c1-17-10-3-5-14-12(7-10)11-6-9(8-16)2-4-13(11)15-14/h2-8,15H,1H3
InChI KeyMPGLRLBJCNRDKU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentCarbazoles
Alternative Parents
Substituents
  • Carbazole
  • Indole
  • Anisole
  • Alkyl aryl ether
  • Aryl-aldehyde
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Ether
  • Azacycle
  • Hydrocarbon derivative
  • Aldehyde
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.02 g/LALOGPS
logP3.15ALOGPS
logP2.65ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)14.73ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area42.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity66.52 m³·mol⁻¹ChemAxon
Polarizability24.21 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mk-0920000000-ef1641cd326b9ba81c47Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0190000000-fa047416f465407a7088Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0290000000-31d60f627862906b42aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kg-0910000000-3e137b104cc16e3c6f29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-130c6115e98b7002314cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0190000000-011d163e2f735314c5e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-0950000000-a7cb0eb6951d3a715365Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-86395f6d1953bbb88d81Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-06652b247d0526c47c02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l7-0900000000-952bd9e6930480bb7bcaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-9de6398b2721f078678fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-007k-0920000000-b1963f376b9c8e9f4206Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lu-0910000000-75eeb4d305428bdff97cSpectrum
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 IDHMDB0038638
FooDB IDFDB018033
Phenol Explorer IDNot Available
KNApSAcK IDC00024675
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4442272
ChEBI IDNot Available
PubChem Compound ID5278452
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.