Showing metabocard for 2(N)-Methyl-norsalsolinol (BMDB0001189)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:42:18 UTC
Update Date2020-04-22 15:07:03 UTC
BMDB IDBMDB0001189
Secondary Accession Numbers
  • BMDB01189
Metabolite Identification
Common Name2(N)-Methyl-norsalsolinol
Description2(N)-Methyl-norsalsolinol belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Based on a literature review a significant number of articles have been published on 2(N)-Methyl-norsalsolinol.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2,3,4-tetrahydro-2-Methyl-6,7-isoquinolinediolHMDB
2-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolineHMDB, MeSH
2-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline hydrobromideMeSH, HMDB
NMNSALMeSH, HMDB
2-MDTIQMeSH, HMDB
2-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline hydrochlorideMeSH, HMDB
N-MethylnorsalsolinolMeSH, HMDB
Chemical FormulaC10H13NO2
Average Molecular Weight179.2157
Monoisotopic Molecular Weight179.094628665
IUPAC Name2-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Traditional Name2(N)-methyl-norsalsolinol
CAS Registry Number63937-92-8
SMILES
CN1CCC2=CC(O)=C(O)C=C2C1
InChI Identifier
InChI=1S/C10H13NO2/c1-11-3-2-7-4-9(12)10(13)5-8(7)6-11/h4-5,12-13H,2-3,6H2,1H3
InChI KeyWETXYFNVBDLWIW-UHFFFAOYSA-N
Chemical Taxonomy
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
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Benzenoid
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.59ALOGPS
logP1.35ChemAxon
logS-0.68ALOGPS
pKa (Strongest Acidic)9.43ChemAxon
pKa (Strongest Basic)7.47ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area43.7 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.87 m³·mol⁻¹ChemAxon
Polarizability19.56 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0001189
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022477
KNApSAcK IDNot Available
Chemspider ID34632
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound37764
PDB IDNot Available
ChEBI ID767276
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available