(S)-N-Methylsalsolinol (CHEM035581)

Record Information
Version1.0
Creation Date2016-05-26 05:54:06 UTC
Update Date2026-04-06 12:58:58 UTC
Accession NumberCHEM035581
Identification
Common Name(S)-N-Methylsalsolinol
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(R)-Isomer OF 1,2-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolineMeSH
1,2-DDTIQMeSH
1,2-Dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolineMeSH
HBR(R)-Isomer OF 1,2-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolineMeSH
HBR(S)-Isomer OF 1,2-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolineMeSH
N-Methyl-(S)-salsolinolHMDB
N-MethylsalsolinolHMDB
Chemical FormulaC11H15NO2
Average Molecular Mass193.242 g/mol
Monoisotopic Mass193.110 g/mol
CAS Registry Number53622-85-8
IUPAC Name(1S)-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
Traditional NameN-methylsalsolinol
SMILESC[C@@H]1N(C)CCC2=CC(O)=C(O)C=C12
InChI IdentifierInChI=1S/C11H15NO2/c1-7-9-6-11(14)10(13)5-8(9)3-4-12(7)2/h5-7,13-14H,3-4H2,1-2H3/t7-/m0/s1
InChI KeyRKMGOUZXGHZLBJ-ZETCQYMHSA-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
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 Solubility21.9 g/LALOGPS
logP1.23ALOGPS
logP1.59ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)6.92ChemAxon
pKa (Strongest Basic)10.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area43.7 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.29 m³·mol⁻¹ChemAxon
Polarizability21.36 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDHMDB0003892
FooDB IDFDB023244
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID110618
ChEBI IDNot Available
PubChem Compound ID124148
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Naoi M, Maruyama W: Cell death of dopamine neurons in aging and Parkinson's disease. Mech Ageing Dev. 1999 Nov;111(2-3):175-88.
2. Niwa T, Takeda N, Yoshizumi H, Tatematsu A, Yoshida M, Dostert P, Naoi M, Nagatsu T: Presence of 2-methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline and 1,2-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline, novel endogenous amines, in parkinsonian and normal human brains. Biochem Biophys Res Commun. 1991 Jun 14;177(2):603-9.
3. Takahashi T, Maruyama W, Deng Y, Dostert P, Nakahara D, Niwa T, Ohta S, Naoi M: Cytotoxicity of endogenous isoquinolines to human dopaminergic neuroblastoma SH-SY5Y cells. J Neural Transm (Vienna). 1997;104(1):59-66.