1-Hydroxy-3-methyl-9H-carbazole (CHEM027685)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:54:33 UTC
Update Date2016-11-09 01:18:30 UTC
Accession NumberCHEM027685
Identification
Common Name1-Hydroxy-3-methyl-9H-carbazole
ClassSmall Molecule
Description1-Hydroxy-3-methyl-9H-carbazole is found in herbs and spices. 1-Hydroxy-3-methyl-9H-carbazole is an alkaloid from the stem bark of Murraya koenigii (curryleaf tree).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,4-Bis(5-phenyl-2-oxazolyl)benzeneHMDB
1,4-Bis(5-phenyloxazol-2-yl)benzeneHMDB
1,4-Bis-(5-phenyloxazol-2-yl)benzeneHMDB
1,4-BIS-2-(5-phnyloxazolyl)benzeneHMDB
1,4-Bis[2-(5-phenyloxazolyl)]benzeneHMDB
2,2'-(1,4-Phenylene)bis(5-phenyl-oxazoleHMDB
2,2'-(1,4-Phenylene)bis[5-phenyl-oxazoleHMDB
2,2'-Benzene-1,4-diylbis(5-phenyl-1,3-oxazole)HMDB
2,2'-P-Phenylene-bis(5-phenyloxazole)HMDB
2,2'-P-Phenylenebis(5-phenyloxazole)HMDB
2,2'-P-Phenylenebis[5-phenyl-oxazoleHMDB
5-Phenyl-2-(4-(5-phenyl-1,3-oxazol-2-yl)phenyl)-1,3-oxazoleHMDB
Oxazole, 2,2'-P-phenylenebis(5-phenyl- (8ci)HMDB
P-Bis(5-phenyloxazol-2-yl)benzeneHMDB
POPOPHMDB
1-Hydroxy-3-methyl-9H-carbazoleMeSH
Chemical FormulaC13H11NO
Average Molecular Mass197.233 g/mol
Monoisotopic Mass197.084 g/mol
CAS Registry Number14960-81-7
IUPAC Name3-methyl-9H-carbazol-1-ol
Traditional Name3-methyl-9H-carbazol-1-ol
SMILESCC1=CC2=C(NC3=CC=CC=C23)C(O)=C1
InChI IdentifierInChI=1S/C13H11NO/c1-8-6-10-9-4-2-3-5-11(9)14-13(10)12(15)7-8/h2-7,14-15H,1H3
InChI KeyIKITXHOOBOBUFJ-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
  • Hydroxyindole
  • Indole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen 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 Solubility0.071 g/LALOGPS
logP2.94ALOGPS
logP3.3ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.53ChemAxon
pKa (Strongest Basic)-5.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area36.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.49 m³·mol⁻¹ChemAxon
Polarizability22.03 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-000t-0900000000-97c382c7ee93a9dd7a81Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0v4i-6690000000-1e7da2be53e551e20ed7Spectrum
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, Positivesplash10-0002-0900000000-bd946cdab0fa756975f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-eceb32cedf7e365d90bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1900000000-361362c27d9160f9c86cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-766e6e430e064e4dad69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-b89b313da1923bc3c0aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5a-0900000000-3d4ab5ca9fade02ba899Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-22e51f36c9b0590eabb9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-22e51f36c9b0590eabb9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uea-0900000000-b43c0da620eb6fa6414fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-491ca48869fda5e065b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-491ca48869fda5e065b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0900000000-6633290af2476eb9f242Spectrum
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 IDHMDB0033487
FooDB IDFDB011534
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID528102
ChEBI ID173545
PubChem Compound ID607542
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.