Methylatropine nitrate (CHEM018384)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:12:07 UTC
Update Date2016-11-09 01:15:47 UTC
Accession NumberCHEM018384
Identification
Common NameMethylatropine nitrate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Atropine methonitrateKegg
EkomineKegg
Atropine methonitric acidGenerator
(1R,3S,5S)-3-[(3-Hydroxy-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium nitric acidGenerator
Methylatropine nitric acidGenerator
Chemical FormulaC18H26N2O6
Average Molecular Mass366.414 g/mol
Monoisotopic Mass366.179 g/mol
CAS Registry Number52-88-0
IUPAC Name(1R,3S,5S)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium nitrate
Traditional Name(1R,3S,5S)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium nitrate
SMILES[O-]N(=O)=O.[H]C(CO)(C(=O)O[C@]1([H])C[C@]2([H])CC[C@]([H])(C1)[N+]2(C)C)C1=CC=CC=C1
InChI IdentifierInChI=1S/C18H26NO3.NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;2-1(3)4/h3-7,14-17,20H,8-12H2,1-2H3;/q+1;-1/t14-,15+,16+,17?;
InChI KeyNEDVJZNVOSNSHF-KUMOIWDRSA-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
  • Beta-hydroxy acid
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Piperidine
  • N-alkylpyrrolidine
  • Benzenoid
  • Organic nitrate
  • Pyrrolidine
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Organic nitro compound
  • Carboxylic acid ester
  • Organic nitric acid
  • Organic nitric acid or derivatives
  • Allyl-type 1,3-dipolar organic compound
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Carboxylic acid derivative
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic zwitterion
  • Alcohol
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic salt
  • Organooxygen compound
  • Organic oxide
  • Primary alcohol
  • Amine
  • 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 Solubility0.011 g/LALOGPS
logP0.07ALOGPS
logP-2.6ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)15.15ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity96.73 m³·mol⁻¹ChemAxon
Polarizability34.13 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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