Record Information
Version1.0
Creation date2010-04-08 22:09:29 UTC
Update date2018-05-28 22:26:26 UTC
Primary IDFDB011142
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Amino-a-carboline
Description2-Amino-a-carboline, also known as a-alpha-C or a-a-C, belongs to the class of organic compounds known as alpha carbolines. These are organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole). Based on a literature review a significant number of articles have been published on 2-Amino-a-carboline.
CAS Number26148-68-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.45 g/LALOGPS
logP2.08ALOGPS
logP2.01ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)14.12ChemAxon
pKa (Strongest Basic)4.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area54.7 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.28 m³·mol⁻¹ChemAxon
Polarizability19.81 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H9N3
IUPAC name9H-pyrido[2,3-b]indol-2-amine
InChI IdentifierInChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)
InChI KeyFJTNLJLPLJDTRM-UHFFFAOYSA-N
Isomeric SMILESNC1=NC2=C(C=C1)C1=CC=CC=C1N2
Average Molecular Weight183.2093
Monoisotopic Molecular Weight183.079647303
Classification
Description Belongs to the class of organic compounds known as alpha carbolines. These are organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassPyridoindoles
Direct ParentAlpha carbolines
Alternative Parents
Substituents
  • Alpha-carboline
  • Pyrrolopyridine
  • Indole
  • Imidolactam
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Amino-a-carboline, non-derivatized, GC-MS Spectrumsplash10-001i-6900000000-f274c4663b258cba600dSpectrum
GC-MS2-Amino-a-carboline, non-derivatized, GC-MS Spectrumsplash10-001i-6900000000-f274c4663b258cba600dSpectrum
Predicted GC-MS2-Amino-a-carboline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-053r-0900000000-5c4ec40046c4c105b132Spectrum
Predicted GC-MS2-Amino-a-carboline, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Amino-a-carboline, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - APCI-ITFT , negativesplash10-0006-0900000000-3bdfae9d7010d49fc99a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-001i-0900000000-f6e28bb7831900d6ad8d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT , positivesplash10-00lr-0900000000-d7ca8cf399170a1846e12017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-8f80b0ded52944ffe17e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-8456e1d36c9bed2d70be2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-0900000000-f70e6be8fbd6b9147b5a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-014l-0900000000-27f6450790ed85c55c522021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-0006-0900000000-d3676e137577c5a0c8fb2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-001i-0900000000-f6e28bb7831900d6ad8d2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-40420b8554fb9b744f9a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-3a936d103eb70483c5bf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0900000000-abe05524e994f27c16622016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-39da2723de9d6114edd82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-fb27400b5d7940df7bfe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067i-1900000000-e2bd4f7e390fcf75eed82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-5ed329ab18240e3f76992021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-5ed329ab18240e3f76992021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-0900000000-f789de2c65d991670b1b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-93c20d3cb3e863c5d3752021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-93c20d3cb3e863c5d3752021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-0900000000-c78317e6ffd98846784f2021-09-24View Spectrum
NMRNot Available
ChemSpider ID56541
ChEMBL IDNot Available
KEGG Compound IDC19186
Pubchem Compound ID62805
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33141
CRC / DFC (Dictionary of Food Compounds) IDGBJ31-V:GBJ31-V
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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
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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