(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl methanesulfonate (CHEM044649)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:27:03 UTC
Update Date2026-03-26 19:23:26 UTC
Accession NumberCHEM044649
Identification
Common Name(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl methanesulfonate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
8-Methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulfonic acidGenerator
8-Methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulphonateGenerator
8-Methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulphonic acidGenerator
Chemical FormulaC9H17NO3S
Average Molecular Mass219.300 g/mol
Monoisotopic Mass219.093 g/mol
CAS Registry Number35130-97-3
IUPAC Name8-methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulfonate
Traditional Name8-methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulfonate
SMILESCN1C2CCC1CC(C2)OS(C)(=O)=O
InChI IdentifierInChI=1S/C9H17NO3S/c1-10-7-3-4-8(10)6-9(5-7)13-14(2,11)12/h7-9H,3-6H2,1-2H3
InChI KeyJDDPSVBBPCQWAL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassTropane alkaloids
Sub ClassNot Available
Direct ParentTropane alkaloids
Alternative Parents
Substituents
  • Tropane alkaloid
  • Piperidine
  • Sulfonic acid ester
  • Organosulfonic acid ester
  • N-alkylpyrrolidine
  • Methanesulfonate
  • Pyrrolidine
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Tertiary amine
  • Tertiary aliphatic amine
  • Organoheterocyclic compound
  • Azacycle
  • Organooxygen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Organosulfur compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Solubility15.3 g/LALOGPS
logP0.1ALOGPS
logP-0.03ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)8.52ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.61 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.35 m³·mol⁻¹ChemAxon
Polarizability22.76 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-568360131bd4f4eb210bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0910000000-bcc2fcf69eee4d310018Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02aj-9200000000-6e5da9bcaf8a61d46fe5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1290000000-c677aa522d4e693a6c73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0096-4920000000-7048581b793b6efcb755Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9500000000-025cad4deb6b86853f7fSpectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID141951
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available