Record Information
Version1.0
Creation date2010-04-08 22:09:40 UTC
Update date2019-11-26 03:04:59 UTC
Primary IDFDB011494
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Hydroxy-3-methyl-9H-carbazole
Description2-Hydroxy-3-methyl-9H-carbazole 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. 2-Hydroxy-3-methyl-9H-carbazole has been detected, but not quantified in, herbs and spices. This could make 2-hydroxy-3-methyl-9H-carbazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Hydroxy-3-methyl-9H-carbazole.
CAS Number24224-30-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.047 g/LALOGPS
logP2.96ALOGPS
logP3.3ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.53ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area36.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.49 m³·mol⁻¹ChemAxon
Polarizability22.06 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H11NO
IUPAC name3-methyl-9H-carbazol-2-ol
InChI IdentifierInChI=1S/C13H11NO/c1-8-6-10-9-4-2-3-5-11(9)14-12(10)7-13(8)15/h2-7,14-15H,1H3
InChI KeyZLOJFAGTWDOURE-UHFFFAOYSA-N
Isomeric SMILESCC1=C(O)C=C2NC3=CC=CC=C3C2=C1
Average Molecular Weight197.2325
Monoisotopic Molecular Weight197.084063979
Classification
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
  • Hydroxyindole
  • Indole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Hydroxy-3-methyl-9H-carbazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-0900000000-2a3bf0e941f7e5c35236Spectrum
Predicted GC-MS2-Hydroxy-3-methyl-9H-carbazole, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0v4j-5890000000-b3370ce0ce38de0098aeSpectrum
Predicted GC-MS2-Hydroxy-3-methyl-9H-carbazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-ef329a20346840cf15cc2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-83afb2e2a69af3230fbc2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0900000000-a8b7d3eb098b7d2eb56d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-d04132a75959c7ce20472015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-2be6f06856b67bee0c0a2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05u5-0900000000-08f3272d93b784a30f2c2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-491ca48869fda5e065b22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-491ca48869fda5e065b22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ne-0900000000-9689c608f3e069f375992021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-cd9fcaa201d461174dab2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-22e51f36c9b0590eabb92021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6y-0900000000-2535b880529a9a1b915b2021-09-23View Spectrum
NMRNot Available
ChemSpider ID2701142
ChEMBL IDCHEMBL1927325
KEGG Compound IDNot Available
Pubchem Compound ID3459141
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33455
CRC / DFC (Dictionary of Food Compounds) IDGPQ25-Z:GPQ25-Z
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00024672
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference