1,1'-Bis(2-hydroxy-3-methylcarbazole) (CHEM033918)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:31:48 UTC
Update Date2016-11-09 01:21:02 UTC
Accession NumberCHEM033918
Identification
Common Name1,1'-Bis(2-hydroxy-3-methylcarbazole)
ClassSmall Molecule
Description1,1'-Bis(2-hydroxy-3-methylcarbazole) is found in herbs and spices. 1,1'-Bis(2-hydroxy-3-methylcarbazole) is an alkaloid from roots of Murraya koenigii (curryleaf tree).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,3'-Dimethyl-[1,1'-bi-9H-carbazole]-2,2'-diol, 9ciHMDB
Chemical FormulaC26H20N2O2
Average Molecular Mass392.449 g/mol
Monoisotopic Mass392.152 g/mol
CAS Registry Number155519-83-8
IUPAC Name1-(2-hydroxy-3-methyl-9H-carbazol-1-yl)-3-methyl-9H-carbazol-2-ol
Traditional Name1-(2-hydroxy-3-methyl-9H-carbazol-1-yl)-3-methyl-9H-carbazol-2-ol
SMILESCC1=CC2=C(NC3=CC=CC=C23)C(=C1O)C1=C(O)C(C)=CC2=C1NC1=CC=CC=C21
InChI IdentifierInChI=1S/C26H20N2O2/c1-13-11-17-15-7-3-5-9-19(15)27-23(17)21(25(13)29)22-24-18(12-14(2)26(22)30)16-8-4-6-10-20(16)28-24/h3-12,27-30H,1-2H3
InChI KeyBZVSIHKEOLSGNL-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
  • 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
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 Solubility0.00071 g/LALOGPS
logP5.72ALOGPS
logP6.28ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)8.71ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area72.04 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity120.07 m³·mol⁻¹ChemAxon
Polarizability44.7 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-0009000000-248ce17bba454f1966d1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-3000290000-65e3faa519712733afa9Spectrum
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, Positivesplash10-0006-0009000000-7ad4303a16cdb7a2d610Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0109000000-8e1059ebbd4c49cd11d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdi-0947000000-e510852a7c4db319d2e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-d84e1a48e535b8240774Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0209000000-c0a04573a3e3457380f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0905000000-7549b27e25f24fa40c5dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-0dd5a57dc8ccef96d76bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0009000000-0dd5a57dc8ccef96d76bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01pg-0009000000-22a48a879df070fbeb1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-908073713791f7a062efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0009000000-908073713791f7a062efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0avl-0109000000-4f751b17ae7308cca5b1Spectrum
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 IDHMDB0040776
FooDB IDFDB020592
Phenol Explorer IDNot Available
KNApSAcK IDC00054638
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8583637
ChEBI ID175959
PubChem Compound ID10408200
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.