Scopolamine methylbromide (CHEM017555)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:27:41 UTC
Update Date2016-11-09 01:15:37 UTC
Accession NumberCHEM017555
Identification
Common NameScopolamine methylbromide
ClassSmall Molecule
DescriptionA quaternary ammonium salt resulting from the reaction of the amino group of scopolamine with methyl bromide.
Contaminant Sources
  • HMDB Contaminants - Urine
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(-)-(1S,3S,5R,6R,7S)-6,7-Epoxy-8-methyl-3-[(S)-tropoyloxy]tropanium bromideChEBI
(-)-Scopolamine methobromideChEBI
(-)-Scopolamine methyl bromideChEBI
Hyoscine methobromideChEBI
Hyoscine methyl bromideChEBI
Methscopolamine bromideChEBI
Methylscopolamine bromideChEBI
N-Methylhyoscine bromideChEBI
N-Methylscopolammonium bromideChEBI
PamineChEBI
Scopolamine methyl bromideChEBI
Chemical FormulaC18H24BrNO4
Average Molecular Mass398.297 g/mol
Monoisotopic Mass397.089 g/mol
CAS Registry Number155-41-9
IUPAC Name(1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-9-ium bromide
Traditional Name(1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-9-ium bromide
SMILES[Br-].[H][C@](CO)(C(=O)O[C@@]1([H])C[C@@]2([H])[C@]3([H])O[C@]3([H])[C@@]([H])(C1)[N+]2(C)C)C1=CC=CC=C1
InChI IdentifierInChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14-,15+,16-,17+;/m1./s1
InChI KeyCXYRUNPLKGGUJF-RAFJPFSSSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassBeta hydroxy acids and derivatives
Direct ParentBeta hydroxy acids and derivatives
Alternative Parents
Substituents
  • Beta-hydroxy acid
  • Monocyclic benzene moiety
  • Oxazinane
  • Piperidine
  • Morpholine
  • N-alkylpyrrolidine
  • Benzenoid
  • Tetraalkylammonium salt
  • Pyrrolidine
  • Quaternary ammonium salt
  • Carboxylic acid ester
  • Ether
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Oxirane
  • Azacycle
  • Oxacycle
  • Dialkyl ether
  • Carboxylic acid derivative
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Primary alcohol
  • Organic zwitterion
  • Organic salt
  • Organic bromide salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
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 Solubility0.013 g/LALOGPS
logP-2ALOGPS
logP-3.3ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)15.15ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.06 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity95.63 m³·mol⁻¹ChemAxon
Polarizability33.28 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0719000000-c626e02b00d140d9c400Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-0932000000-0c4f74303094a6517920Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0h0r-2900000000-5852fb13abc19333ceb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0259000000-928eaa87edfcd95d3292Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0954000000-3b6e09dea0e90925ce27Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pka-1930000000-da92113b0f5d7b96233aSpectrum
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 ID61276
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available