Benztropine methylsulfonate (CHEM018129)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:01:14 UTC
Update Date2016-11-09 01:15:44 UTC
Accession NumberCHEM018129
Identification
Common NameBenztropine methylsulfonate
ClassSmall Molecule
DescriptionThe methanesulfonate salt of benzatropine. An acetylcholine receptor antagonist, it is used in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3-endo)-3-(Diphenylmethoxy)-8-methyl-8-azoniabicyclo[3.2.1]octane methanesulfonateChEBI
3-Diphenylmethoxytropane mesylateChEBI
3-Diphenylmethoxytropane methanesulfonateChEBI
3alpha-(Diphenylmethoxy)-1alphah,5alphah-tropane mesylateChEBI
3alpha-(Diphenylmethoxy)-1alphah,5alphah-tropane methanesulfonateChEBI
3alpha-(Diphenylmethoxy)tropane mesylateChEBI
3alpha-(Diphenylmethoxy)tropane methanesulfonateChEBI
3ENdo-benzhydryloxytropane mesylateChEBI
3ENdo-benzhydryloxytropane methanesulphonateChEBI
Benzatropine methanesulfonateChEBI
Benztropine mesilateChEBI
Benztropine mesylateChEBI
Benztropine methanesulfonateChEBI
Tropine benzohydryl ether mesylateChEBI
Tropine benzohydryl ether methanesulphonateChEBI
(3-endo)-3-(Diphenylmethoxy)-8-methyl-8-azoniabicyclo[3.2.1]octane methanesulfonic acidGenerator
(3-endo)-3-(Diphenylmethoxy)-8-methyl-8-azoniabicyclo[3.2.1]octane methanesulphonateGenerator
(3-endo)-3-(Diphenylmethoxy)-8-methyl-8-azoniabicyclo[3.2.1]octane methanesulphonic acidGenerator
3-Diphenylmethoxytropane mesylic acidGenerator
3-Diphenylmethoxytropane methanesulfonic acidGenerator
3-Diphenylmethoxytropane methanesulphonateGenerator
3-Diphenylmethoxytropane methanesulphonic acidGenerator
3a-(Diphenylmethoxy)-1alphah,5alphah-tropane mesylateGenerator
3a-(Diphenylmethoxy)-1alphah,5alphah-tropane mesylic acidGenerator
3alpha-(Diphenylmethoxy)-1alphah,5alphah-tropane mesylic acidGenerator
3Α-(diphenylmethoxy)-1alphah,5alphah-tropane mesylateGenerator
3Α-(diphenylmethoxy)-1alphah,5alphah-tropane mesylic acidGenerator
3a-(Diphenylmethoxy)-1alphah,5alphah-tropane methanesulfonateGenerator
3a-(Diphenylmethoxy)-1alphah,5alphah-tropane methanesulfonic acidGenerator
3a-(Diphenylmethoxy)-1alphah,5alphah-tropane methanesulphonateGenerator
3a-(Diphenylmethoxy)-1alphah,5alphah-tropane methanesulphonic acidGenerator
3alpha-(Diphenylmethoxy)-1alphah,5alphah-tropane methanesulfonic acidGenerator
3alpha-(Diphenylmethoxy)-1alphah,5alphah-tropane methanesulphonateGenerator
3alpha-(Diphenylmethoxy)-1alphah,5alphah-tropane methanesulphonic acidGenerator
3Α-(diphenylmethoxy)-1alphah,5alphah-tropane methanesulfonateGenerator
3Α-(diphenylmethoxy)-1alphah,5alphah-tropane methanesulfonic acidGenerator
3Α-(diphenylmethoxy)-1alphah,5alphah-tropane methanesulphonateGenerator
3Α-(diphenylmethoxy)-1alphah,5alphah-tropane methanesulphonic acidGenerator
3a-(Diphenylmethoxy)tropane mesylateGenerator
3a-(Diphenylmethoxy)tropane mesylic acidGenerator
3alpha-(Diphenylmethoxy)tropane mesylic acidGenerator
3Α-(diphenylmethoxy)tropane mesylateGenerator
3Α-(diphenylmethoxy)tropane mesylic acidGenerator
3a-(Diphenylmethoxy)tropane methanesulfonateGenerator
3a-(Diphenylmethoxy)tropane methanesulfonic acidGenerator
3a-(Diphenylmethoxy)tropane methanesulphonateGenerator
3a-(Diphenylmethoxy)tropane methanesulphonic acidGenerator
3alpha-(Diphenylmethoxy)tropane methanesulfonic acidGenerator
3alpha-(Diphenylmethoxy)tropane methanesulphonateGenerator
3alpha-(Diphenylmethoxy)tropane methanesulphonic acidGenerator
3Α-(diphenylmethoxy)tropane methanesulfonateGenerator
3Α-(diphenylmethoxy)tropane methanesulfonic acidGenerator
3Α-(diphenylmethoxy)tropane methanesulphonateGenerator
3Α-(diphenylmethoxy)tropane methanesulphonic acidGenerator
3ENdo-benzhydryloxytropane mesylic acidGenerator
3ENdo-benzhydryloxytropane methanesulfonateGenerator
3ENdo-benzhydryloxytropane methanesulfonic acidGenerator
3ENdo-benzhydryloxytropane methanesulphonic acidGenerator
Benzatropine methanesulfonic acidGenerator
Benzatropine methanesulphonateGenerator
Benzatropine methanesulphonic acidGenerator
Benztropine mesilic acidGenerator
Benztropine mesylic acidGenerator
Benztropine methanesulfonic acidGenerator
Benztropine methanesulphonateGenerator
Benztropine methanesulphonic acidGenerator
Tropine benzohydryl ether mesylic acidGenerator
Tropine benzohydryl ether methanesulfonateGenerator
Tropine benzohydryl ether methanesulfonic acidGenerator
Tropine benzohydryl ether methanesulphonic acidGenerator
Benzatropine mesylic acidGenerator
Chemical FormulaC22H29NO4S
Average Molecular Mass403.540 g/mol
Monoisotopic Mass403.182 g/mol
CAS Registry Number132-17-2
IUPAC Name(1R,3S,5S)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid
Traditional Name(1R,3S,5S)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid
SMILESCS(O)(=O)=O.[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C
InChI IdentifierInChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
InChI KeyCPFJLLXFNPCTDW-BWSPSPBFSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Benzylether
  • Tropane alkaloid
  • Piperidine
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Tertiary amine
  • Tertiary aliphatic amine
  • Dialkyl ether
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External Descriptors
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 Solubility0.0012 g/LALOGPS
logP4.47ALOGPS
logP4.19ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.47 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity94.24 m³·mol⁻¹ChemAxon
Polarizability35.54 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-a3ae2447cc2c1b8002f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000900000-a3ae2447cc2c1b8002f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000900000-a3ae2447cc2c1b8002f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-1d37bc05645718650997Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-1d37bc05645718650997Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000900000-1d37bc05645718650997Spectrum
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 IDDBSALT000894
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 ID3049
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available