Record Information
Version1.0
Creation date2010-04-08 22:09:50 UTC
Update date2018-05-28 23:31:49 UTC
Primary IDFDB011815
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHydrocotarnine
DescriptionHydrocotarnine belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Hydrocotarnine is a very strong basic compound (based on its pKa).
CAS Number550-10-7
Structure
Thumb
Synonyms
SynonymSource
1,2,3,4-Tetrahydro-8-methoxy-2-methyl-6,7-methylenedioxyisoquinolineHMDB
1,2,3,4-Tetrahydro-8-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinoline, 9ciHMDB
HydrocotarninHMDB
Hydrocotarnine hydrochlorideHMDB
Hydrocotarnine hydrochloride (JP15)HMDB
Hydrocotarnine hydrochloride monohydrateHMDB
Hydrocotarnine hydrobromideHMDB
HydrocotarnineMeSH
1,2,3,4-Tetrahydro-8-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinoline, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility9.06 g/LALOGPS
logP1.22ALOGPS
logP1.42ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)7.13ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.93 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.14 m³·mol⁻¹ChemAxon
Polarizability23.48 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H15NO3
IUPAC name4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline
InChI IdentifierInChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3
InChI KeyXXANNZJIZQTCBP-UHFFFAOYSA-N
Isomeric SMILESCOC1=C2CN(C)CCC2=CC2=C1OCO2
Average Molecular Weight221.2524
Monoisotopic Molecular Weight221.105193351
Classification
Description belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydroisoquinolines
Sub ClassNot Available
Direct ParentTetrahydroisoquinolines
Alternative Parents
Substituents
  • Tetrahydroisoquinoline
  • Benzodioxole
  • Anisole
  • Alkyl aryl ether
  • Aralkylamine
  • Benzenoid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Ether
  • Acetal
  • Oxacycle
  • Azacycle
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 65.14%; H 6.83%; N 6.33%; O 21.69%DFC
Melting PointMp 55.5-56.5°DFC
Boiling PointBp15 182-183°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-0920000000-71686b6b951063144791JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0290000000-dab4f80e4edbcdde0263JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00bc-0940000000-f8af985f710565c85025JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1900000000-6adf4d3b2a40925487f2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-8a1e163d291b00225e2eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0390000000-07bd04395e5967053ebfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ukc-3930000000-25fd1532be7f4b094ecbJSpectraViewer
ChemSpider ID3520
ChEMBL IDCHEMBL1606295
KEGG Compound IDC13534
Pubchem Compound ID3646
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33701
CRC / DFC (Dictionary of Food Compounds) IDGZM42-A:GZM42-A
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
FoodReference
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