1,2,3,4-Tetrahydro-2-methyl-b-carboline (CHEM023473)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:05:00 UTC
Update Date2016-11-09 01:17:43 UTC
Accession NumberCHEM023473
Identification
Common Name1,2,3,4-Tetrahydro-2-methyl-b-carboline
ClassSmall Molecule
Description1,2,3,4-Tetrahydro-2-methyl-b-carboline is found in fruits. 1,2,3,4-Tetrahydro-2-methyl-b-carboline is an alkaloid from Elaeagnus angustifolia (Russian olive
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,3,4,9-Tetrahydro-2-methyl-1H-pyrido[3,4-b]indoleHMDB
2,3,4,9-Tetrahydro-2-methyl-1H-pyrido[3,4-b]indole, 9ciHMDB
2-Methyl-1,2,3,4-tetrahydro-beta-carbolineHMDB
2-Methyl-9H-1,2,3,4-tetrahydropyrido(3,4-b) indoleHMDB
2-MethyltryptolineHMDB
2-Methyltetrahydro-beta-carbolineHMDB
Chemical FormulaC12H14N2
Average Molecular Mass186.253 g/mol
Monoisotopic Mass186.116 g/mol
CAS Registry Number13100-00-0
IUPAC Name2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
Traditional Name2-methyl-1H,3H,4H,9H-pyrido[3,4-b]indole
SMILESCN1CCC2=C(C1)NC1=C2C=CC=C1
InChI IdentifierInChI=1S/C12H14N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,13H,6-8H2,1H3
InChI KeyJOFKCNJIUXPJAC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassPyridoindoles
Direct ParentBeta carbolines
Alternative Parents
Substituents
  • Beta-carboline
  • 3-alkylindole
  • Indole
  • Aralkylamine
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Hydrocarbon derivative
  • Amine
  • Organonitrogen compound
  • Organopnictogen 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 Solubility1.51 g/LALOGPS
logP1.83ALOGPS
logP1.97ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)16.45ChemAxon
pKa (Strongest Basic)6.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area19.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.87 m³·mol⁻¹ChemAxon
Polarizability21.97 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, Positivesplash10-059l-0900000000-17e0c2b3e897cb825a17Spectrum
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
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0006-0900000000-873009d80ab6139a2646Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0006-0900000000-873009d80ab6139a2646Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-3c34c6993f5b84e66d8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-0900000000-75cdcce2ea2b5e7d8d71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1900000000-de206793800039ecb7d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-3213b6c1eb1228baa9c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-4d6d380f6e861446345eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0903-1900000000-3599be93bb7b196c2e13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-1768e9f778391fc71b8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-f23d38608ac3fccc15aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-2900000000-ddeb6d1f4edc30f6652fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-518da453fd1641c12549Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-518da453fd1641c12549Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0019-0900000000-e569375ade5af11f46b3Spectrum
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 IDHMDB0029836
FooDB IDFDB001051
Phenol Explorer IDNot Available
KNApSAcK IDC00050677
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID108744
ChEBI ID213990
PubChem Compound ID121896
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.