Scopolamine N-oxide hydrobromide (CHEM018131)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:01:21 UTC
Update Date2016-11-09 01:15:44 UTC
Accession NumberCHEM018131
Identification
Common NameScopolamine N-oxide hydrobromide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(1R,2R,4S,5S,7S)-9-Methyl-9-oxo-3-oxa-9-azatricyclo[3.3.1.0,]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoic acid hydrobromideGenerator
(1R,2R,4S,5S,7S)-9-Methyl-9-oxo-3-oxa-9λ⁵-azatricyclo[3.3.1.0²,⁴]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoic acid hydrobromideGenerator
Chemical FormulaC17H22BrNO5
Average Molecular Mass400.269 g/mol
Monoisotopic Mass399.068 g/mol
CAS Registry Number6106-81-6
IUPAC Name(1R,2R,4S,5S,7S)-9-methyl-9-oxo-3-oxa-9λ⁵-azatricyclo[3.3.1.0²,⁴]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide
Traditional Name(1R,2R,4S,5S,7S)-9-methyl-9-oxo-3-oxa-9λ⁵-azatricyclo[3.3.1.0²,⁴]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate hydrobromide
SMILESBr.[H][C@](CO)(C(=O)O[C@@]1([H])C[C@@]2([H])[C@]3([H])O[C@]3([H])[C@@]([H])(C1)N2(C)=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C17H21NO5.BrH/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11-,12-,13-,14+,15-,16+,18?;/m1./s1
InChI KeyMGNNYKWRWHQLCR-FDJOISAFSA-N
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
  • Morpholine
  • Oxazinane
  • Piperidine
  • N-alkylpyrrolidine
  • Benzenoid
  • Trialkyl amine oxide
  • Pyrrolidine
  • Carboxylic acid ester
  • N-oxide
  • Carboxylic acid derivative
  • Dialkyl ether
  • Oxirane
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Azacycle
  • Trisubstituted n-oxide
  • Organoheterocyclic compound
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Primary alcohol
  • Organopnictogen compound
  • Hydrobromide
  • Organic zwitterion
  • Organic nitrogen compound
  • 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 Solubility0.34 g/LALOGPS
logP-0.05ALOGPS
logP-0.23ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)13.98ChemAxon
pKa (Strongest Basic)0.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area85.94 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity81.77 m³·mol⁻¹ChemAxon
Polarizability32.06 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available